6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile

C17H11N7OS — CID 163735898

IUPAC6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(Nc2ccc(-c3ncn[nH]3)cc2)[nH]c1=O
InChIInChI=1S/C17H11N7OS/c18-8-12-14(13-2-1-7-26-13)22-17(23-16(12)25)21-11-5-3-10(4-6-11)15-19-9-20-24-15/h1-7,9H,(H,19,20,24)(H2,21,22,23,25)
InChIKeyHAUMJEWNYMIRIE-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.90
Rot. Bonds4

About 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile

6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile (PubChem CID 163735898) has the molecular formula C17H11N7OS and a molecular weight of 361.39 g/mol. Its IUPAC name is 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile
PubChem CID163735898
Molecular FormulaC17H11N7OS
Molecular Weight361.39 g/mol
Exact Mass361.07
IUPAC Name6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccs2)nc(Nc2ccc(-c3ncn[nH]3)cc2)[nH]c1=O
InChIInChI=1S/C17H11N7OS/c18-8-12-14(13-2-1-7-26-13)22-17(23-16(12)25)21-11-5-3-10(4-6-11)15-19-9-20-24-15/h1-7,9H,(H,19,20,24)(H2,21,22,23,25)
InChIKeyHAUMJEWNYMIRIE-UHFFFAOYSA-N
XLogP2.90
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile (CID 163735898) is 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccs2)nc(Nc2ccc(-c3ncn[nH]3)cc2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile?
The InChIKey is HAUMJEWNYMIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7OS/c18-8-12-14(13-2-1-7-26-13)22-17(23-16(12)25)21-11-5-3-10(4-6-11)15-19-9-20-24-15/h1-7,9H,(H,19,20,24)(H2,21,22,23,25).
What are the key properties of 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile has a molecular weight of 361.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-thiophen-2-yl-2-[4-(1H-1,2,4-triazol-5-yl)anilino]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163735898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).