N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C12H13N5O2S — CID 16587163

IUPACN-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncn(-c2ccccc2)n1)C(=O)NC(N)=O
InChIInChI=1S/C12H13N5O2S/c1-8(10(18)15-11(13)19)20-12-14-7-17(16-12)9-5-3-2-4-6-9/h2-8H,1H3,(H3,13,15,18,19)
InChIKeyHBAOXYNITOQJCN-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.94
Rot. Bonds4

About N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 16587163) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID16587163
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncn(-c2ccccc2)n1)C(=O)NC(N)=O
InChIInChI=1S/C12H13N5O2S/c1-8(10(18)15-11(13)19)20-12-14-7-17(16-12)9-5-3-2-4-6-9/h2-8H,1H3,(H3,13,15,18,19)
InChIKeyHBAOXYNITOQJCN-UHFFFAOYSA-N
XLogP0.94
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86919460
N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46508122
(2S)-N-carbamoyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 8024239
N-methyl-N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134411
N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 18134460
2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 134095383
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604498
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282102
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 46694734
N-(2-phenylpropyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134423
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 16587163) is N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1ncn(-c2ccccc2)n1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HBAOXYNITOQJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(10(18)15-11(13)19)20-12-14-7-17(16-12)9-5-3-2-4-6-9/h2-8H,1H3,(H3,13,15,18,19).
What are the key properties of N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 291.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 16587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).