cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

C16H20N4O2S — CID 95178723

IUPACcis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@@H]1C[C@@H]1C(=O)NCCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H20N4O2S/c1-20-14(18-19-16(20)23)7-8-17-15(21)12-9-11(12)10-5-3-4-6-13(10)22-2/h3-6,11-12H,7-9H2,1-2H3,(H,17,21)(H,19,23)/t11-,12-/m0/s1
InChIKeyWVXXVPIVILHWSK-RYUDHWBXSA-N
MW332.43 g/mol
LogP1.95
Rot. Bonds6

About cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 95178723) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID95178723
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namecis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@@H]1C[C@@H]1C(=O)NCCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H20N4O2S/c1-20-14(18-19-16(20)23)7-8-17-15(21)12-9-11(12)10-5-3-4-6-13(10)22-2/h3-6,11-12H,7-9H2,1-2H3,(H,17,21)(H,19,23)/t11-,12-/m0/s1
InChIKeyWVXXVPIVILHWSK-RYUDHWBXSA-N
XLogP1.95
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102556746
trans-(1R,2R)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 98934794
cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 95292771
trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95179182
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
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)cyclopropane-1-carboxamide
CID 102558496
trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 98760900
trans-(1R,2R)-N-(2-hydroxy-2-phenylethyl)-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 138039139
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 51291805
trans-(1R,2R)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 95286253
1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 56543876
1-(1-hydroxynaphthalene-2-carbonyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 56581797

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide (CID 95178723) is cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is COc1ccccc1[C@@H]1C[C@@H]1C(=O)NCCc1n[nH]c(=S)n1C.
What is the InChIKey of cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is WVXXVPIVILHWSK-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-20-14(18-19-16(20)23)7-8-17-15(21)12-9-11(12)10-5-3-4-6-13(10)22-2/h3-6,11-12H,7-9H2,1-2H3,(H,17,21)(H,19,23)/t11-,12-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95178723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).