N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine

C17H28N6 — CID 56718407

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
SMILESCc1cc(C)n(CC(C)NCc2nncn2C2CCCCC2)n1
InChIInChI=1S/C17H28N6/c1-13-9-15(3)23(21-13)11-14(2)18-10-17-20-19-12-22(17)16-7-5-4-6-8-16/h9,12,14,16,18H,4-8,10-11H2,1-3H3
InChIKeyKTDTUFQRRMVHEJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.77
Rot. Bonds6

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine (PubChem CID 56718407) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
PubChem CID56718407
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
SMILESCc1cc(C)n(CC(C)NCc2nncn2C2CCCCC2)n1
InChIInChI=1S/C17H28N6/c1-13-9-15(3)23(21-13)11-14(2)18-10-17-20-19-12-22(17)16-7-5-4-6-8-16/h9,12,14,16,18H,4-8,10-11H2,1-3H3
InChIKeyKTDTUFQRRMVHEJ-UHFFFAOYSA-N
XLogP2.77
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine (CID 56718407) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine is Cc1cc(C)n(CC(C)NCc2nncn2C2CCCCC2)n1.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine?
The InChIKey is KTDTUFQRRMVHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-13-9-15(3)23(21-13)11-14(2)18-10-17-20-19-12-22(17)16-7-5-4-6-8-16/h9,12,14,16,18H,4-8,10-11H2,1-3H3.
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine has a molecular weight of 316.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethylpyrazol-1-yl)propan-2-amine is sourced from PubChem (CID 56718407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).