[4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine

C14H26N4S — CID 43530562

IUPAC[4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCn1cnnc1SC1CC(C(C)(C)C)CCC1CN
InChIInChI=1S/C14H26N4S/c1-14(2,3)11-6-5-10(8-15)12(7-11)19-13-17-16-9-18(13)4/h9-12H,5-8,15H2,1-4H3
InChIKeyMDBCVGVLUGVVPU-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.70
Rot. Bonds3

About [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine

[4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (PubChem CID 43530562) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
PubChem CID43530562
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name[4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine
SMILESCn1cnnc1SC1CC(C(C)(C)C)CCC1CN
InChIInChI=1S/C14H26N4S/c1-14(2,3)11-6-5-10(8-15)12(7-11)19-13-17-16-9-18(13)4/h9-12H,5-8,15H2,1-4H3
InChIKeyMDBCVGVLUGVVPU-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine (CID 43530562) is [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is Cn1cnnc1SC1CC(C(C)(C)C)CCC1CN.
What is the InChIKey of [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
The InChIKey is MDBCVGVLUGVVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-14(2,3)11-6-5-10(8-15)12(7-11)19-13-17-16-9-18(13)4/h9-12H,5-8,15H2,1-4H3.
What are the key properties of [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine?
[4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine has a molecular weight of 282.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine is sourced from PubChem (CID 43530562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).