5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine

C21H29N7O — CID 86344122

IUPAC5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(NCC3CC3)n(CC(C)C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H29N7O/c1-14(2)11-28-21(22-10-16-5-6-16)25-20(26-28)24-17-7-8-18(19(9-17)29-4)27-12-15(3)23-13-27/h7-9,12-14,16H,5-6,10-11H2,1-4H3,(H2,22,24,25,26)
InChIKeyLOGGIMPJFDSXLC-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.00
Rot. Bonds9

About 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine

5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine (PubChem CID 86344122) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
PubChem CID86344122
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(NCC3CC3)n(CC(C)C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H29N7O/c1-14(2)11-28-21(22-10-16-5-6-16)25-20(26-28)24-17-7-8-18(19(9-17)29-4)27-12-15(3)23-13-27/h7-9,12-14,16H,5-6,10-11H2,1-4H3,(H2,22,24,25,26)
InChIKeyLOGGIMPJFDSXLC-UHFFFAOYSA-N
XLogP4.00
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[cyclopropylmethyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
CID 86344307
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
CID 46214071
6-cyclopropyl-8-(3,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53340703
8-(4-fluoropiperidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53340581
1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
CID 86291494
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-4-(2-methylpropyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011307
4-[(1S)-1-amino-3-methylbutyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624690
5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine
CID 90346636
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068
8-(3,4-difluorophenyl)-6-fluoro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53339677

Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine (CID 86344122) is 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(NCC3CC3)n(CC(C)C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is LOGGIMPJFDSXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-14(2)11-28-21(22-10-16-5-6-16)25-20(26-28)24-17-7-8-18(19(9-17)29-4)27-12-15(3)23-13-27/h7-9,12-14,16H,5-6,10-11H2,1-4H3,(H2,22,24,25,26).
What are the key properties of 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine?
5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 395.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 86344122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).