N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C16H18ClN5O2 — CID 47029762

IUPACN-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCC(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C16H18ClN5O2/c1-10-7-11(10)16(24)19-6-5-14(23)21-13-4-2-3-12(17)15(13)22-9-18-8-20-22/h2-4,8-11H,5-7H2,1H3,(H,19,24)(H,21,23)
InChIKeyWAOQXVSMKWFJJK-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.02
Rot. Bonds6

About N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 47029762) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID47029762
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC NameN-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCC(=O)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C16H18ClN5O2/c1-10-7-11(10)16(24)19-6-5-14(23)21-13-4-2-3-12(17)15(13)22-9-18-8-20-22/h2-4,8-11H,5-7H2,1H3,(H,19,24)(H,21,23)
InChIKeyWAOQXVSMKWFJJK-UHFFFAOYSA-N
XLogP2.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55774971
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55609950
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79210127
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
2-methyl-N-[3-oxo-3-[2-(piperidine-1-carbonyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55669259
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55610031
3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 64761847
(2S)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]piperidine-2-carboxamide
CID 104913077
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 47029762) is N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)NCCC(=O)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is WAOQXVSMKWFJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-10-7-11(10)16(24)19-6-5-14(23)21-13-4-2-3-12(17)15(13)22-9-18-8-20-22/h2-4,8-11H,5-7H2,1H3,(H,19,24)(H,21,23).
What are the key properties of N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 347.81 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 47029762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).