4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine

C16H30N4S — CID 64619278

IUPAC4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)CC)CC1Sc1ncn[nH]1
InChIInChI=1S/C16H30N4S/c1-5-9-17-13-8-7-12(16(3,4)6-2)10-14(13)21-15-18-11-19-20-15/h11-14,17H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyGKPRNPWSBPYYAX-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.87
Rot. Bonds7

About 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine

4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine (PubChem CID 64619278) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine
PubChem CID64619278
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC Name4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)CC)CC1Sc1ncn[nH]1
InChIInChI=1S/C16H30N4S/c1-5-9-17-13-8-7-12(16(3,4)6-2)10-14(13)21-15-18-11-19-20-15/h11-14,17H,5-10H2,1-4H3,(H,18,19,20)
InChIKeyGKPRNPWSBPYYAX-UHFFFAOYSA-N
XLogP3.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
The IUPAC name of 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine (CID 64619278) is 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
The canonical SMILES for 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine is CCCNC1CCC(C(C)(C)CC)CC1Sc1ncn[nH]1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
The InChIKey is GKPRNPWSBPYYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-5-9-17-13-8-7-12(16(3,4)6-2)10-14(13)21-15-18-11-19-20-15/h11-14,17H,5-10H2,1-4H3,(H,18,19,20).
What are the key properties of 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine?
4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine has a molecular weight of 310.51 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexan-1-amine is sourced from PubChem (CID 64619278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).