5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine

C16H22N4S — CID 79953835

IUPAC5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine
SMILESCc1nc(-c2cccc(NC3CSCC(C)(C)C3)c2)n[nH]1
InChIInChI=1S/C16H22N4S/c1-11-17-15(20-19-11)12-5-4-6-13(7-12)18-14-8-16(2,3)10-21-9-14/h4-7,14,18H,8-10H2,1-3H3,(H,17,19,20)
InChIKeyPKWIBPKECJHOOZ-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.72
Rot. Bonds3

About 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine

5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine (PubChem CID 79953835) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine
PubChem CID79953835
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine
SMILESCc1nc(-c2cccc(NC3CSCC(C)(C)C3)c2)n[nH]1
InChIInChI=1S/C16H22N4S/c1-11-17-15(20-19-11)12-5-4-6-13(7-12)18-14-8-16(2,3)10-21-9-14/h4-7,14,18H,8-10H2,1-3H3,(H,17,19,20)
InChIKeyPKWIBPKECJHOOZ-UHFFFAOYSA-N
XLogP3.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine (CID 79953835) is 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine is Cc1nc(-c2cccc(NC3CSCC(C)(C)C3)c2)n[nH]1.
What is the InChIKey of 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
The InChIKey is PKWIBPKECJHOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11-17-15(20-19-11)12-5-4-6-13(7-12)18-14-8-16(2,3)10-21-9-14/h4-7,14,18H,8-10H2,1-3H3,(H,17,19,20).
What are the key properties of 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine?
5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine has a molecular weight of 302.45 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79953835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).