N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H36N4OS — CID 1457152

IUPACN,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1C(C)C
InChIInChI=1S/C21H36N4OS/c1-4-24-20(16(2)3)22-23-21(24)27-15-19(26)25(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h16-18H,4-15H2,1-3H3
InChIKeyRNEXQAWRALNDMX-UHFFFAOYSA-N
MW392.61 g/mol
LogP5.01
Rot. Bonds7

About N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1457152) has the molecular formula C21H36N4OS and a molecular weight of 392.61 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1457152
Molecular FormulaC21H36N4OS
Molecular Weight392.61 g/mol
Exact Mass392.26
IUPAC NameN,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1C(C)C
InChIInChI=1S/C21H36N4OS/c1-4-24-20(16(2)3)22-23-21(24)27-15-19(26)25(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h16-18H,4-15H2,1-3H3
InChIKeyRNEXQAWRALNDMX-UHFFFAOYSA-N
XLogP5.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1457152) is N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1C(C)C.
What is the InChIKey of N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RNEXQAWRALNDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS/c1-4-24-20(16(2)3)22-23-21(24)27-15-19(26)25(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h16-18H,4-15H2,1-3H3.
What are the key properties of N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 392.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1457152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).