N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C16H17F3N4OS — CID 126796102

IUPACN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCCc1n[nH]c(=S)n1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4OS/c1-10(11-3-5-12(6-4-11)16(17,18)19)9-14(24)20-8-7-13-21-22-15(25)23(13)2/h3-6,9H,7-8H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyMJPJOUWCXRCBGB-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.26
Rot. Bonds5

About N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 126796102) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID126796102
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCCc1n[nH]c(=S)n1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4OS/c1-10(11-3-5-12(6-4-11)16(17,18)19)9-14(24)20-8-7-13-21-22-15(25)23(13)2/h3-6,9H,7-8H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyMJPJOUWCXRCBGB-UHFFFAOYSA-N
XLogP3.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 51100715
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbut-2-enamide
CID 91944345
4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide
CID 56578528
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide
CID 126810672
ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 56536653
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102556746
3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56547085
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536572
N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 111447585
3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
CID 126810117
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536668

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 126796102) is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide is CC(=CC(=O)NCCc1n[nH]c(=S)n1C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is MJPJOUWCXRCBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-10(11-3-5-12(6-4-11)16(17,18)19)9-14(24)20-8-7-13-21-22-15(25)23(13)2/h3-6,9H,7-8H2,1-2H3,(H,20,24)(H,22,25).
What are the key properties of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 370.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 126796102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).