3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide

C12H14ClN5O — CID 55029571

IUPAC3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide
SMILESNCc1cn(CCC(=O)Nc2ccccc2Cl)nn1
InChIInChI=1S/C12H14ClN5O/c13-10-3-1-2-4-11(10)15-12(19)5-6-18-8-9(7-14)16-17-18/h1-4,8H,5-7,14H2,(H,15,19)
InChIKeyTVLSUEHXAPPAQK-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.42
Rot. Bonds5

About 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide

3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide (PubChem CID 55029571) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide
PubChem CID55029571
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide
SMILESNCc1cn(CCC(=O)Nc2ccccc2Cl)nn1
InChIInChI=1S/C12H14ClN5O/c13-10-3-1-2-4-11(10)15-12(19)5-6-18-8-9(7-14)16-17-18/h1-4,8H,5-7,14H2,(H,15,19)
InChIKeyTVLSUEHXAPPAQK-UHFFFAOYSA-N
XLogP1.42
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
3-[4-(aminomethyl)triazol-1-yl]-N-carbamoylpropanamide
CID 62053982
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
N-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47137005
N-(2-methoxyphenyl)-3-[4-(methylaminomethyl)triazol-1-yl]propanamide
CID 66192499
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
2-amino-N-(2-chlorophenyl)acetamide;hydrochloride
CID 51051964
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
N-(2-chlorophenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanamide
CID 30138028
N-(2-chlorophenyl)-3-pyrrolidin-1-ylpropanamide;oxalic acid
CID 171154554

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide?
The IUPAC name of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide (CID 55029571) is 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide.
What is the SMILES notation for 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide?
The canonical SMILES for 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide is NCc1cn(CCC(=O)Nc2ccccc2Cl)nn1.
What is the InChIKey of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide?
The InChIKey is TVLSUEHXAPPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c13-10-3-1-2-4-11(10)15-12(19)5-6-18-8-9(7-14)16-17-18/h1-4,8H,5-7,14H2,(H,15,19).
What are the key properties of 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide?
3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide has a molecular weight of 279.73 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)triazol-1-yl]-N-(2-chlorophenyl)propanamide is sourced from PubChem (CID 55029571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).