5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

C12H11N5S2 — CID 674318

IUPAC5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CSc2n[nH]c(-c3ccccc3)n2)s1
InChIInChI=1S/C12H11N5S2/c13-11-14-6-9(19-11)7-18-12-15-10(16-17-12)8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14)(H,15,16,17)
InChIKeyAWHRNAHAELTRNA-UHFFFAOYSA-N
MW289.39 g/mol
LogP2.80
Rot. Bonds4

About 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 674318) has the molecular formula C12H11N5S2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID674318
Molecular FormulaC12H11N5S2
Molecular Weight289.39 g/mol
Exact Mass289.05
IUPAC Name5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CSc2n[nH]c(-c3ccccc3)n2)s1
InChIInChI=1S/C12H11N5S2/c13-11-14-6-9(19-11)7-18-12-15-10(16-17-12)8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14)(H,15,16,17)
InChIKeyAWHRNAHAELTRNA-UHFFFAOYSA-N
XLogP2.80
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (CID 674318) is 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is Nc1ncc(CSc2n[nH]c(-c3ccccc3)n2)s1.
What is the InChIKey of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is AWHRNAHAELTRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S2/c13-11-14-6-9(19-11)7-18-12-15-10(16-17-12)8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14)(H,15,16,17).
What are the key properties of 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 289.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 674318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).