5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide

C24H29N7O3 — CID 137131599

IUPAC5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC(N)c1cc(-c2nnc(C(=O)NC3CC3)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1N
InChIInChI=1S/C24H29N7O3/c1-14(25)18-12-19(21(32)13-20(18)26)22-28-29-23(24(33)27-15-2-3-15)31(22)17-6-4-16(5-7-17)30-8-10-34-11-9-30/h4-7,12-15,32H,2-3,8-11,25-26H2,1H3,(H,27,33)
InChIKeyNECCCDUVBXXHMF-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.97
Rot. Bonds6

About 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide

5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 137131599) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID137131599
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC(N)c1cc(-c2nnc(C(=O)NC3CC3)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1N
InChIInChI=1S/C24H29N7O3/c1-14(25)18-12-19(21(32)13-20(18)26)22-28-29-23(24(33)27-15-2-3-15)31(22)17-6-4-16(5-7-17)30-8-10-34-11-9-30/h4-7,12-15,32H,2-3,8-11,25-26H2,1H3,(H,27,33)
InChIKeyNECCCDUVBXXHMF-UHFFFAOYSA-N
XLogP1.97
TPSA144.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 136619680
N-cyclopropyl-5-morpholin-4-ylpyridine-2-carboxamide
CID 109179845
N-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]-4-morpholin-4-ylbenzamide
CID 91631942
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
4-[4-[[2-[[4-[4-[[2-[[4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-(3-morpholin-4-ylpropyl)amino]ethyl-ethylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazole-3-carboxamide
CID 136635908
2-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 142676470
1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137125571
3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide
CID 150139921
N-[(3R)-1-cycloheptylpiperidin-3-yl]-4-morpholin-4-ylbenzamide
CID 42098695
4-[4-[1-[3-amino-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-5-oxopentanoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;4-[4-[[4-[(3S)-3-amino-4-[[(2S)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;4-[4-[[4-[(3S)-3-amino-4-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 165003958

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide (CID 137131599) is 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide is CC(N)c1cc(-c2nnc(C(=O)NC3CC3)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1N.
What is the InChIKey of 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NECCCDUVBXXHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-14(25)18-12-19(21(32)13-20(18)26)22-28-29-23(24(33)27-15-2-3-15)31(22)17-6-4-16(5-7-17)30-8-10-34-11-9-30/h4-7,12-15,32H,2-3,8-11,25-26H2,1H3,(H,27,33).
What are the key properties of 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide?
5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137131599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).