2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine

C13H15N5OS — CID 139350083

IUPAC2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine
SMILESCc1nc2cc(C(C)Sc3nncn3C)cc(N)c2o1
InChIInChI=1S/C13H15N5OS/c1-7(20-13-17-15-6-18(13)3)9-4-10(14)12-11(5-9)16-8(2)19-12/h4-7H,14H2,1-3H3
InChIKeyRUCPKCPJIKWYEE-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.70
Rot. Bonds3

About 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine

2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine (PubChem CID 139350083) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine
PubChem CID139350083
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine
SMILESCc1nc2cc(C(C)Sc3nncn3C)cc(N)c2o1
InChIInChI=1S/C13H15N5OS/c1-7(20-13-17-15-6-18(13)3)9-4-10(14)12-11(5-9)16-8(2)19-12/h4-7H,14H2,1-3H3
InChIKeyRUCPKCPJIKWYEE-UHFFFAOYSA-N
XLogP2.70
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.70
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-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine?
The IUPAC name of 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine (CID 139350083) is 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine.
What is the SMILES notation for 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine?
The canonical SMILES for 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine is Cc1nc2cc(C(C)Sc3nncn3C)cc(N)c2o1.
What is the InChIKey of 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine?
The InChIKey is RUCPKCPJIKWYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-7(20-13-17-15-6-18(13)3)9-4-10(14)12-11(5-9)16-8(2)19-12/h4-7H,14H2,1-3H3.
What are the key properties of 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine?
2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine has a molecular weight of 289.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine is sourced from PubChem (CID 139350083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).