2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide

C14H12N6O3S — CID 138558980

IUPAC2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESCSC1=NC(=O)C(C(=O)Nc2ccc(-c3ncn[nH]3)cc2)C(=O)N1
InChIInChI=1S/C14H12N6O3S/c1-24-14-18-12(22)9(13(23)19-14)11(21)17-8-4-2-7(3-5-8)10-15-6-16-20-10/h2-6,9H,1H3,(H,17,21)(H,15,16,20)(H,18,19,22,23)
InChIKeyNCIVQYRWVDPTTQ-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.40
Rot. Bonds3

About 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide

2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide (PubChem CID 138558980) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
PubChem CID138558980
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC Name2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide
SMILESCSC1=NC(=O)C(C(=O)Nc2ccc(-c3ncn[nH]3)cc2)C(=O)N1
InChIInChI=1S/C14H12N6O3S/c1-24-14-18-12(22)9(13(23)19-14)11(21)17-8-4-2-7(3-5-8)10-15-6-16-20-10/h2-6,9H,1H3,(H,17,21)(H,15,16,20)(H,18,19,22,23)
InChIKeyNCIVQYRWVDPTTQ-UHFFFAOYSA-N
XLogP0.40
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide (CID 138558980) is 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide is CSC1=NC(=O)C(C(=O)Nc2ccc(-c3ncn[nH]3)cc2)C(=O)N1.
What is the InChIKey of 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is NCIVQYRWVDPTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S/c1-24-14-18-12(22)9(13(23)19-14)11(21)17-8-4-2-7(3-5-8)10-15-6-16-20-10/h2-6,9H,1H3,(H,17,21)(H,15,16,20)(H,18,19,22,23).
What are the key properties of 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide?
2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 344.36 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,6-dioxo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 138558980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).