2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine

C13H24N4S — CID 64625829

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCc1nnc(SC2CC(C(C)C)CCC2N)n1C
InChIInChI=1S/C13H24N4S/c1-8(2)10-5-6-11(14)12(7-10)18-13-16-15-9(3)17(13)4/h8,10-12H,5-7,14H2,1-4H3
InChIKeyXVDPQODWNNMJSB-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.37
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 64625829) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
PubChem CID64625829
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCc1nnc(SC2CC(C(C)C)CCC2N)n1C
InChIInChI=1S/C13H24N4S/c1-8(2)10-5-6-11(14)12(7-10)18-13-16-15-9(3)17(13)4/h8,10-12H,5-7,14H2,1-4H3
InChIKeyXVDPQODWNNMJSB-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine (CID 64625829) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine is Cc1nnc(SC2CC(C(C)C)CCC2N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is XVDPQODWNNMJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-8(2)10-5-6-11(14)12(7-10)18-13-16-15-9(3)17(13)4/h8,10-12H,5-7,14H2,1-4H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 268.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 64625829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).