N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide

C13H17N5O — CID 54884735

IUPACN-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H17N5O/c1-9(14-7-13-15-8-16-18-13)11-4-3-5-12(6-11)17-10(2)19/h3-6,8-9,14H,7H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyKEYBKUWBASVQDI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.61
Rot. Bonds5

About N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide

N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide (PubChem CID 54884735) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
PubChem CID54884735
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NCc2ncn[nH]2)c1
InChIInChI=1S/C13H17N5O/c1-9(14-7-13-15-8-16-18-13)11-4-3-5-12(6-11)17-10(2)19/h3-6,8-9,14H,7H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyKEYBKUWBASVQDI-UHFFFAOYSA-N
XLogP1.61
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1-(methylamino)ethyl]phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64523966
1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884781
N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
CID 59942874
N-[3-[1-(5-hydroxypentylamino)ethyl]phenyl]acetamide
CID 55053195
N-[3-[1-[(6-bromo-2-pyridinyl)methylamino]ethyl]phenyl]acetamide
CID 115937822
N-[3-[1-(but-2-ynylamino)ethyl]phenyl]acetamide
CID 62309945
1-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
N-[3-[(1R)-1-[(4-methoxy-2-pyridinyl)methylamino]ethyl]phenyl]acetamide
CID 99854055
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
N-[3-[1-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]acetamide
CID 43210210
N-[3-[1-[(2-ethylpyrazol-3-yl)methylamino]ethyl]phenyl]acetamide
CID 115761611

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide (CID 54884735) is N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide is CC(=O)Nc1cccc(C(C)NCc2ncn[nH]2)c1.
What is the InChIKey of N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide?
The InChIKey is KEYBKUWBASVQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9(14-7-13-15-8-16-18-13)11-4-3-5-12(6-11)17-10(2)19/h3-6,8-9,14H,7H2,1-2H3,(H,17,19)(H,15,16,18).
What are the key properties of N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide?
N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide is sourced from PubChem (CID 54884735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).