1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine

C16H25N5S — CID 72842439

IUPAC1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc(-c2csc(CN(C)C)n2)n(CC2CCCCC2)n1
InChIInChI=1S/C16H25N5S/c1-12-17-16(14-11-22-15(18-14)10-20(2)3)21(19-12)9-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3
InChIKeyXAFWCTXDLALJKT-UHFFFAOYSA-N
MW319.48 g/mol
LogP3.35
Rot. Bonds5

About 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine

1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine (PubChem CID 72842439) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
PubChem CID72842439
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
SMILESCc1nc(-c2csc(CN(C)C)n2)n(CC2CCCCC2)n1
InChIInChI=1S/C16H25N5S/c1-12-17-16(14-11-22-15(18-14)10-20(2)3)21(19-12)9-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3
InChIKeyXAFWCTXDLALJKT-UHFFFAOYSA-N
XLogP3.35
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine (CID 72842439) is 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine is Cc1nc(-c2csc(CN(C)C)n2)n(CC2CCCCC2)n1.
What is the InChIKey of 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine?
The InChIKey is XAFWCTXDLALJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c1-12-17-16(14-11-22-15(18-14)10-20(2)3)21(19-12)9-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3.
What are the key properties of 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine?
1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine has a molecular weight of 319.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclohexylmethyl)-5-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 72842439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).