4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione

C14H24N4S — CID 63954003

IUPAC4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC1CC1)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C14H24N4S/c1-2-17(10-11-8-9-11)13-15-16-14(19)18(13)12-6-4-3-5-7-12/h11-12H,2-10H2,1H3,(H,16,19)
InChIKeyPKWUDHFNRFABAN-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.68
Rot. Bonds5

About 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 63954003) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID63954003
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC1CC1)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C14H24N4S/c1-2-17(10-11-8-9-11)13-15-16-14(19)18(13)12-6-4-3-5-7-12/h11-12H,2-10H2,1H3,(H,16,19)
InChIKeyPKWUDHFNRFABAN-UHFFFAOYSA-N
XLogP3.68
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione (CID 63954003) is 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione is CCN(CC1CC1)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PKWUDHFNRFABAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-2-17(10-11-8-9-11)13-15-16-14(19)18(13)12-6-4-3-5-7-12/h11-12H,2-10H2,1H3,(H,16,19).
What are the key properties of 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 280.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[cyclopropylmethyl(ethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63954003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).