1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C12H13N5O2 — CID 61345461

IUPAC1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCC(=O)c1cccc(NC(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H13N5O2/c1-8(18)9-3-2-4-10(5-9)16-12(19)13-6-11-14-7-15-17-11/h2-5,7H,6H2,1H3,(H2,13,16,19)(H,14,15,17)
InChIKeySSLMPUQMLRFXHZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.33
Rot. Bonds4

About 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 61345461) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID61345461
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCC(=O)c1cccc(NC(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H13N5O2/c1-8(18)9-3-2-4-10(5-9)16-12(19)13-6-11-14-7-15-17-11/h2-5,7H,6H2,1H3,(H2,13,16,19)(H,14,15,17)
InChIKeySSLMPUQMLRFXHZ-UHFFFAOYSA-N
XLogP1.33
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.33
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-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64529601
N-(3-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741077
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538
1-(3-acetylphenyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 61481423
N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
CID 59942874
N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
CID 54884735
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60983434
1-(3-acetylphenyl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 51104053
1-(3-acetylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 63818723
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 61345461) is 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is CC(=O)c1cccc(NC(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is SSLMPUQMLRFXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8(18)9-3-2-4-10(5-9)16-12(19)13-6-11-14-7-15-17-11/h2-5,7H,6H2,1H3,(H2,13,16,19)(H,14,15,17).
What are the key properties of 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 259.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 61345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).