N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine

C15H20N4S — CID 56888881

IUPACN-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine
SMILESCN(Cc1cn(-c2ccccc2)nn1)C1CCSCC1
InChIInChI=1S/C15H20N4S/c1-18(14-7-9-20-10-8-14)11-13-12-19(17-16-13)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3
InChIKeyNXMHGWUVTROXTK-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.59
Rot. Bonds4

About N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine

N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine (PubChem CID 56888881) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine
PubChem CID56888881
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC NameN-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine
SMILESCN(Cc1cn(-c2ccccc2)nn1)C1CCSCC1
InChIInChI=1S/C15H20N4S/c1-18(14-7-9-20-10-8-14)11-13-12-19(17-16-13)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3
InChIKeyNXMHGWUVTROXTK-UHFFFAOYSA-N
XLogP2.59
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine?
The IUPAC name of N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine (CID 56888881) is N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine.
What is the SMILES notation for N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine?
The canonical SMILES for N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine is CN(Cc1cn(-c2ccccc2)nn1)C1CCSCC1.
What is the InChIKey of N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine?
The InChIKey is NXMHGWUVTROXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-18(14-7-9-20-10-8-14)11-13-12-19(17-16-13)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3.
What are the key properties of N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine?
N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine has a molecular weight of 288.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-phenyltriazol-4-yl)methyl]thian-4-amine is sourced from PubChem (CID 56888881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).