1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea

C21H29N5OS — CID 134817254

IUPAC1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea
SMILESCC1CCCCC1NC(=O)NCCSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C21H29N5OS/c1-15-7-5-6-10-18(15)23-20(27)22-13-14-28-21-25-24-19(16-11-12-16)26(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,22,23,27)
InChIKeyIDILCELZAIAPSY-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.11
Rot. Bonds7

About 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea

1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea (PubChem CID 134817254) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea
PubChem CID134817254
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea
SMILESCC1CCCCC1NC(=O)NCCSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C21H29N5OS/c1-15-7-5-6-10-18(15)23-20(27)22-13-14-28-21-25-24-19(16-11-12-16)26(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,22,23,27)
InChIKeyIDILCELZAIAPSY-UHFFFAOYSA-N
XLogP4.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea?
The IUPAC name of 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea (CID 134817254) is 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea.
What is the SMILES notation for 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea?
The canonical SMILES for 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea is CC1CCCCC1NC(=O)NCCSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea?
The InChIKey is IDILCELZAIAPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-15-7-5-6-10-18(15)23-20(27)22-13-14-28-21-25-24-19(16-11-12-16)26(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,22,23,27).
What are the key properties of 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea?
1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea has a molecular weight of 399.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-(2-methylcyclohexyl)urea is sourced from PubChem (CID 134817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).