N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H18N4OS — CID 8516780

IUPACN-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C13H18N4OS/c18-12(8-19-13-14-9-15-16-13)17(11-6-7-11)10-4-2-1-3-5-10/h4,9,11H,1-3,5-8H2,(H,14,15,16)
InChIKeyJXEHWEOCURAQPD-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.35
Rot. Bonds5

About N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 8516780) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID8516780
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C13H18N4OS/c18-12(8-19-13-14-9-15-16-13)17(11-6-7-11)10-4-2-1-3-5-10/h4,9,11H,1-3,5-8H2,(H,14,15,16)
InChIKeyJXEHWEOCURAQPD-UHFFFAOYSA-N
XLogP2.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 8516780) is N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)N(C1=CCCCC1)C1CC1.
What is the InChIKey of N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is JXEHWEOCURAQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c18-12(8-19-13-14-9-15-16-13)17(11-6-7-11)10-4-2-1-3-5-10/h4,9,11H,1-3,5-8H2,(H,14,15,16).
What are the key properties of N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 278.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-cyclopropyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 8516780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).