(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine

C13H24N4S — CID 82929340

IUPAC(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1c(CN)nnc1SC1CCCCCC1
InChIInChI=1S/C13H24N4S/c1-10(2)17-12(9-14)15-16-13(17)18-11-7-5-3-4-6-8-11/h10-11H,3-9,14H2,1-2H3
InChIKeyHOAFZPDLLHFCLB-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.13
Rot. Bonds4

About (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine

(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine (PubChem CID 82929340) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
PubChem CID82929340
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCC(C)n1c(CN)nnc1SC1CCCCCC1
InChIInChI=1S/C13H24N4S/c1-10(2)17-12(9-14)15-16-13(17)18-11-7-5-3-4-6-8-11/h10-11H,3-9,14H2,1-2H3
InChIKeyHOAFZPDLLHFCLB-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine (CID 82929340) is (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine is CC(C)n1c(CN)nnc1SC1CCCCCC1.
What is the InChIKey of (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is HOAFZPDLLHFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)17-12(9-14)15-16-13(17)18-11-7-5-3-4-6-8-11/h10-11H,3-9,14H2,1-2H3.
What are the key properties of (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 268.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 82929340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).