6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C14H13N5O3S — CID 2049958

IUPAC6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C14H13N5O3S/c1-22-10-4-2-9(3-5-10)19-11(17-18-14(19)23)6-8-7-12(20)16-13(21)15-8/h2-5,7H,6H2,1H3,(H,18,23)(H2,15,16,20,21)
InChIKeyNGQMBOPQSXPGPR-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.91
Rot. Bonds4

About 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 2049958) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID2049958
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C14H13N5O3S/c1-22-10-4-2-9(3-5-10)19-11(17-18-14(19)23)6-8-7-12(20)16-13(21)15-8/h2-5,7H,6H2,1H3,(H,18,23)(H2,15,16,20,21)
InChIKeyNGQMBOPQSXPGPR-UHFFFAOYSA-N
XLogP0.91
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 2049958) is 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)n[nH]c2=S)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NGQMBOPQSXPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-22-10-4-2-9(3-5-10)19-11(17-18-14(19)23)6-8-7-12(20)16-13(21)15-8/h2-5,7H,6H2,1H3,(H,18,23)(H2,15,16,20,21).
What are the key properties of 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 331.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2049958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).