N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

C17H13N5O2 — CID 709609

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(NC(=O)c2ncn[nH]2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C17H13N5O2/c1-10-11(17-21-13-6-2-3-8-14(13)24-17)5-4-7-12(10)20-16(23)15-18-9-19-22-15/h2-9H,1H3,(H,20,23)(H,18,19,22)
InChIKeyROEKHEYQTFTBPV-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.17
Rot. Bonds3

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 709609) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID709609
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(NC(=O)c2ncn[nH]2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C17H13N5O2/c1-10-11(17-21-13-6-2-3-8-14(13)24-17)5-4-7-12(10)20-16(23)15-18-9-19-22-15/h2-9H,1H3,(H,20,23)(H,18,19,22)
InChIKeyROEKHEYQTFTBPV-UHFFFAOYSA-N
XLogP3.17
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-3-carboxamide
CID 709591
N-[4-(5-isopropyl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 709605
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 834177
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017696
1H-[1,2,4]Triazole-3-carboxylic acid [2-(3,4-dichloro-phenyl)-benzooxazol-5-yl]-amide
CID 1090690
N-[2-(1-naphthalenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 2211247
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
CID 62705665
(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
CID 62705838
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
CID 62706013
N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 70684238
[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 52917611
N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 62705839

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide (CID 709609) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide is Cc1c(NC(=O)c2ncn[nH]2)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ROEKHEYQTFTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-10-11(17-21-13-6-2-3-8-14(13)24-17)5-4-7-12(10)20-16(23)15-18-9-19-22-15/h2-9H,1H3,(H,20,23)(H,18,19,22).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 709609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).