2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide

C12H14ClN5O — CID 114777897

IUPAC2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
SMILESCc1c(Cl)cccc1-n1cc(CNC(=O)CN)nn1
InChIInChI=1S/C12H14ClN5O/c1-8-10(13)3-2-4-11(8)18-7-9(16-17-18)6-15-12(19)5-14/h2-4,7H,5-6,14H2,1H3,(H,15,19)
InChIKeyJPWJKHGJNIFTHU-UHFFFAOYSA-N
MW279.73 g/mol
LogP0.80
Rot. Bonds4

About 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide

2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide (PubChem CID 114777897) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
PubChem CID114777897
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
SMILESCc1c(Cl)cccc1-n1cc(CNC(=O)CN)nn1
InChIInChI=1S/C12H14ClN5O/c1-8-10(13)3-2-4-11(8)18-7-9(16-17-18)6-15-12(19)5-14/h2-4,7H,5-6,14H2,1H3,(H,15,19)
InChIKeyJPWJKHGJNIFTHU-UHFFFAOYSA-N
XLogP0.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]acetamide
CID 103481334
2-amino-N-[(1-isoquinolin-8-yltriazol-4-yl)methyl]acetamide
CID 114778064
2-amino-N-[[1-(3-ethylphenyl)triazol-4-yl]methyl]acetamide
CID 114777919
2-amino-N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]acetamide
CID 114778017
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
2-amino-N-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778828
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510624
2-amino-N-[[1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazol-4-yl]methyl]acetamide
CID 114778570
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide (CID 114777897) is 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide is Cc1c(Cl)cccc1-n1cc(CNC(=O)CN)nn1.
What is the InChIKey of 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide?
The InChIKey is JPWJKHGJNIFTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8-10(13)3-2-4-11(8)18-7-9(16-17-18)6-15-12(19)5-14/h2-4,7H,5-6,14H2,1H3,(H,15,19).
What are the key properties of 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide?
2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide has a molecular weight of 279.73 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 114777897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).