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

C14H18N4OS — CID 2958380

IUPACN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide
SMILESCCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C14H18N4OS/c1-4-18-12(16-17-14(18)20)10(3)15-13(19)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,20)
InChIKeyOJDYDYZAMIAASR-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.76
Rot. Bonds4

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

N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide (PubChem CID 2958380) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide
PubChem CID2958380
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide
SMILESCCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C14H18N4OS/c1-4-18-12(16-17-14(18)20)10(3)15-13(19)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,20)
InChIKeyOJDYDYZAMIAASR-UHFFFAOYSA-N
XLogP2.76
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.76
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

CID 3787750
CID 3787750
CID 852656
CID 852656
CID 7315478
CID 7315478
CID 2945201
CID 2945201
CID 4638621
CID 4638621
CID 852654
CID 852654
CID 3157772
CID 3157772
CID 852652
CID 852652
CID 852653
CID 852653
CID 852655
CID 852655
CID 2954751
CID 2954751
CID 3157680
CID 3157680

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide?
The IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide (CID 2958380) is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide is CCn1c(C(C)NC(=O)c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide?
The InChIKey is OJDYDYZAMIAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-4-18-12(16-17-14(18)20)10(3)15-13(19)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,20).
What are the key properties of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide?
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide has a molecular weight of 290.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 2958380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).