cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C18H23N5O2 — CID 32580350

IUPACcis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCCn1cnnc1-c1cccc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)c1
InChIInChI=1S/C18H23N5O2/c1-3-23-11-20-22-17(23)13-5-4-6-14(10-13)21-16(24)7-8-19-18(25)15-9-12(15)2/h4-6,10-12,15H,3,7-9H2,1-2H3,(H,19,25)(H,21,24)/t12-,15+/m0/s1
InChIKeyLIGSHUSBZPGULL-SWLSCSKDSA-N
MW341.42 g/mol
LogP2.07
Rot. Bonds7

About cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 32580350) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID32580350
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namecis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCCn1cnnc1-c1cccc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)c1
InChIInChI=1S/C18H23N5O2/c1-3-23-11-20-22-17(23)13-5-4-6-14(10-13)21-16(24)7-8-19-18(25)15-9-12(15)2/h4-6,10-12,15H,3,7-9H2,1-2H3,(H,19,25)(H,21,24)/t12-,15+/m0/s1
InChIKeyLIGSHUSBZPGULL-SWLSCSKDSA-N
XLogP2.07
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119856932
cis-(1S,2R)-2-methyl-N-[3-[3-(1,3-oxazol-5-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 94796874
trans-(1R,2R)-N-[3-(3-acetylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 39895698
3-amino-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119856940
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119856957
cis-(1R,2S)-N-[3-[(1-ethylindol-5-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94800980
3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 78875761
cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065292
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119856952
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 32577899
(E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 31916885

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 32580350) is cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is CCn1cnnc1-c1cccc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)c1.
What is the InChIKey of cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is LIGSHUSBZPGULL-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-23-11-20-22-17(23)13-5-4-6-14(10-13)21-16(24)7-8-19-18(25)15-9-12(15)2/h4-6,10-12,15H,3,7-9H2,1-2H3,(H,19,25)(H,21,24)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 32580350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).