4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole

C14H15N5S — CID 138038648

IUPAC4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole
SMILESCn1cnnc1CSc1ncc(-c2ccccc2)n1C
InChIInChI=1S/C14H15N5S/c1-18-10-16-17-13(18)9-20-14-15-8-12(19(14)2)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyNXIPINIGZUSYKJ-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.51
Rot. Bonds4

About 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole

4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole (PubChem CID 138038648) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole
PubChem CID138038648
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole
SMILESCn1cnnc1CSc1ncc(-c2ccccc2)n1C
InChIInChI=1S/C14H15N5S/c1-18-10-16-17-13(18)9-20-14-15-8-12(19(14)2)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyNXIPINIGZUSYKJ-UHFFFAOYSA-N
XLogP2.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole (CID 138038648) is 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole is Cn1cnnc1CSc1ncc(-c2ccccc2)n1C.
What is the InChIKey of 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole?
The InChIKey is NXIPINIGZUSYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-18-10-16-17-13(18)9-20-14-15-8-12(19(14)2)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole?
4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole has a molecular weight of 285.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 138038648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).