(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

C17H21ClN4OS — CID 99633428

IUPAC(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESC/C(=C\c1ccccc1Cl)C(=O)NCCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C17H21ClN4OS/c1-11(2)22-15(20-21-17(22)24)8-9-19-16(23)12(3)10-13-6-4-5-7-14(13)18/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,21,24)/b12-10+
InChIKeyXBZGZTBDVIIYAT-ZRDIBKRKSA-N
MW364.90 g/mol
LogP3.94
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 99633428) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID99633428
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESC/C(=C\c1ccccc1Cl)C(=O)NCCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C17H21ClN4OS/c1-11(2)22-15(20-21-17(22)24)8-9-19-16(23)12(3)10-13-6-4-5-7-14(13)18/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,21,24)/b12-10+
InChIKeyXBZGZTBDVIIYAT-ZRDIBKRKSA-N
XLogP3.94
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.94
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

(E)-3-(2-chlorophenyl)-N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 109468488
4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide
CID 95179086
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 99294319
3-(3-chloro-4-hydroxyphenyl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 99714165
2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 95174171
3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56543673
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56801601
2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 95174172
2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 99626054
2-(2,2-dimethylcyclohexyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 102560548
2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 102556713

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 99633428) is (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is C/C(=C\c1ccccc1Cl)C(=O)NCCc1n[nH]c(=S)n1C(C)C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is XBZGZTBDVIIYAT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-11(2)22-15(20-21-17(22)24)8-9-19-16(23)12(3)10-13-6-4-5-7-14(13)18/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,21,24)/b12-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 364.90 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-methyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 99633428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).