2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine

C12H13N5OS — CID 79971087

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
SMILESCc1nnc(SCc2nc3cc(N)ccc3o2)n1C
InChIInChI=1S/C12H13N5OS/c1-7-15-16-12(17(7)2)19-6-11-14-9-5-8(13)3-4-10(9)18-11/h3-5H,6,13H2,1-2H3
InChIKeyIQWIVYYMGSMDEM-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.14
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine (PubChem CID 79971087) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
PubChem CID79971087
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
SMILESCc1nnc(SCc2nc3cc(N)ccc3o2)n1C
InChIInChI=1S/C12H13N5OS/c1-7-15-16-12(17(7)2)19-6-11-14-9-5-8(13)3-4-10(9)18-11/h3-5H,6,13H2,1-2H3
InChIKeyIQWIVYYMGSMDEM-UHFFFAOYSA-N
XLogP2.14
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine (CID 79971087) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine is Cc1nnc(SCc2nc3cc(N)ccc3o2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
The InChIKey is IQWIVYYMGSMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-15-16-12(17(7)2)19-6-11-14-9-5-8(13)3-4-10(9)18-11/h3-5H,6,13H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine has a molecular weight of 275.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79971087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).