N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide

C13H17N5O — CID 43524723

IUPACN-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NCc2nnc(C)n2C)c1
InChIInChI=1S/C13H17N5O/c1-9-16-17-13(18(9)3)8-14-11-5-4-6-12(7-11)15-10(2)19/h4-7,14H,8H2,1-3H3,(H,15,19)
InChIKeyCIKJFOLUIUEWBQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.69
Rot. Bonds4

About N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide

N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide (PubChem CID 43524723) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
PubChem CID43524723
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NCc2nnc(C)n2C)c1
InChIInChI=1S/C13H17N5O/c1-9-16-17-13(18(9)3)8-14-11-5-4-6-12(7-11)15-10(2)19/h4-7,14H,8H2,1-3H3,(H,15,19)
InChIKeyCIKJFOLUIUEWBQ-UHFFFAOYSA-N
XLogP1.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
CID 43524797
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
CID 54965119
N-[3-[(1,2,5-trimethylpyrrol-3-yl)methylamino]phenyl]acetamide
CID 62473115
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
N-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]acetamide
CID 110651765
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
N-[3-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 55110274
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43524715
N-[3-[(2,3-difluorophenyl)methylamino]phenyl]acetamide
CID 43425139
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide?
The IUPAC name of N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide (CID 43524723) is N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide?
The canonical SMILES for N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide is CC(=O)Nc1cccc(NCc2nnc(C)n2C)c1.
What is the InChIKey of N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide?
The InChIKey is CIKJFOLUIUEWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-16-17-13(18(9)3)8-14-11-5-4-6-12(7-11)15-10(2)19/h4-7,14H,8H2,1-3H3,(H,15,19).
What are the key properties of N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide?
N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide is sourced from PubChem (CID 43524723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).