3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide

C18H22N4OS — CID 51091008

IUPAC3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
SMILESC=CCn1c(SCc2cccc(C(=O)N(C)C)c2)nnc1C1CC1
InChIInChI=1S/C18H22N4OS/c1-4-10-22-16(14-8-9-14)19-20-18(22)24-12-13-6-5-7-15(11-13)17(23)21(2)3/h4-7,11,14H,1,8-10,12H2,2-3H3
InChIKeyJBDWIVHDMRDYCZ-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.34
Rot. Bonds7

About 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide

3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide (PubChem CID 51091008) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
PubChem CID51091008
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
SMILESC=CCn1c(SCc2cccc(C(=O)N(C)C)c2)nnc1C1CC1
InChIInChI=1S/C18H22N4OS/c1-4-10-22-16(14-8-9-14)19-20-18(22)24-12-13-6-5-7-15(11-13)17(23)21(2)3/h4-7,11,14H,1,8-10,12H2,2-3H3
InChIKeyJBDWIVHDMRDYCZ-UHFFFAOYSA-N
XLogP3.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55321162
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
N-(2-methoxyethyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635238
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 25290295
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 29336472
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55468279
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 18129067
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573712

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide (CID 51091008) is 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide is C=CCn1c(SCc2cccc(C(=O)N(C)C)c2)nnc1C1CC1.
What is the InChIKey of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide?
The InChIKey is JBDWIVHDMRDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-4-10-22-16(14-8-9-14)19-20-18(22)24-12-13-6-5-7-15(11-13)17(23)21(2)3/h4-7,11,14H,1,8-10,12H2,2-3H3.
What are the key properties of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide?
3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide has a molecular weight of 342.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 51091008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).