4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C13H15ClN4OS — CID 2945201

IUPAC4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(C(C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H15ClN4OS/c1-3-18-11(16-17-13(18)20)8(2)15-12(19)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyDHCRKBCJTIZJJY-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.10
Rot. Bonds4

About 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 2945201) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID2945201
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(C(C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H15ClN4OS/c1-3-18-11(16-17-13(18)20)8(2)15-12(19)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyDHCRKBCJTIZJJY-UHFFFAOYSA-N
XLogP3.10
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
CID 899020
N-[1-(4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3787750
2,4-dichloro-N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2185790
3-methyl-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852656
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide
CID 4106583
2-chloro-N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7315478
N-((4-benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4638621
4-methyl-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852654
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 3157772
4-chloro-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852652
4-chloro-N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852653
N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
CID 852655

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 2945201) is 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1c(C(C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is DHCRKBCJTIZJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-3-18-11(16-17-13(18)20)8(2)15-12(19)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20).
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 310.81 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 2945201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).