N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide

C14H18ClN5O — CID 62838457

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
SMILESCCNC(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H18ClN5O/c1-3-17-10(2)6-14(21)19-12-7-11(15)4-5-13(12)20-9-16-8-18-20/h4-5,7-10,17H,3,6H2,1-2H3,(H,19,21)
InChIKeyJYHRZFWVDNXELQ-UHFFFAOYSA-N
MW307.79 g/mol
LogP2.25
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide (PubChem CID 62838457) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
PubChem CID62838457
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
SMILESCCNC(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H18ClN5O/c1-3-17-10(2)6-14(21)19-12-7-11(15)4-5-13(12)20-9-16-8-18-20/h4-5,7-10,17H,3,6H2,1-2H3,(H,19,21)
InChIKeyJYHRZFWVDNXELQ-UHFFFAOYSA-N
XLogP2.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376172
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 41421726
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]azanium
CID 9306640
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376171
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 43063375

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide (CID 62838457) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide is CCNC(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide?
The InChIKey is JYHRZFWVDNXELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-3-17-10(2)6-14(21)19-12-7-11(15)4-5-13(12)20-9-16-8-18-20/h4-5,7-10,17H,3,6H2,1-2H3,(H,19,21).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide has a molecular weight of 307.79 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide is sourced from PubChem (CID 62838457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).