4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

C15H28N4S — CID 64628332

IUPAC4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)C)CC1Sc1n[nH]c(C)n1
InChIInChI=1S/C15H28N4S/c1-6-16-12-8-7-11(15(3,4)5)9-13(12)20-14-17-10(2)18-19-14/h11-13,16H,6-9H2,1-5H3,(H,17,18,19)
InChIKeyPNUCOUUDCWYFKQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.40
Rot. Bonds4

About 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 64628332) has the molecular formula C15H28N4S and a molecular weight of 296.48 g/mol. Its IUPAC name is 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
PubChem CID64628332
Molecular FormulaC15H28N4S
Molecular Weight296.48 g/mol
Exact Mass296.20
IUPAC Name4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)C)CC1Sc1n[nH]c(C)n1
InChIInChI=1S/C15H28N4S/c1-6-16-12-8-7-11(15(3,4)5)9-13(12)20-14-17-10(2)18-19-14/h11-13,16H,6-9H2,1-5H3,(H,17,18,19)
InChIKeyPNUCOUUDCWYFKQ-UHFFFAOYSA-N
XLogP3.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (CID 64628332) is 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is CCNC1CCC(C(C)(C)C)CC1Sc1n[nH]c(C)n1.
What is the InChIKey of 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is PNUCOUUDCWYFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4S/c1-6-16-12-8-7-11(15(3,4)5)9-13(12)20-14-17-10(2)18-19-14/h11-13,16H,6-9H2,1-5H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 296.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 64628332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).