N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C14H10Cl2N4O2S — CID 5091072

IUPACN-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccco1
InChIInChI=1S/C14H10Cl2N4O2S/c15-9-4-3-8(6-10(9)16)20-12(18-19-14(20)23)7-17-13(21)11-2-1-5-22-11/h1-6H,7H2,(H,17,21)(H,19,23)
InChIKeyUZHYXJXMLZMVQM-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.76
Rot. Bonds4

About N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 5091072) has the molecular formula C14H10Cl2N4O2S and a molecular weight of 369.23 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID5091072
Molecular FormulaC14H10Cl2N4O2S
Molecular Weight369.23 g/mol
Exact Mass367.99
IUPAC NameN-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccco1
InChIInChI=1S/C14H10Cl2N4O2S/c15-9-4-3-8(6-10(9)16)20-12(18-19-14(20)23)7-17-13(21)11-2-1-5-22-11/h1-6H,7H2,(H,17,21)(H,19,23)
InChIKeyUZHYXJXMLZMVQM-UHFFFAOYSA-N
XLogP3.76
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.76
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-{[4-(4-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-furamide
CID 3243337
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3548073
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 3094959
N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
CID 3237191
N-(2,2,2-Trichloro-1-(3,4-dichloroanilino)ethyl)-2-furamide
CID 3423198
N-(3,4-dichlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 1129472
N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 738222
N-(4-Chlorophenyl)-N-({5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}methyl)furan-2-carboxamide
CID 46268274
1-(3,4-Dichlorophenyl)-1-(2-furylmethyl)-3-methyl-thiourea
CID 129903246
N-(3,5-dichlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 3788845
N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119005
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 5091072) is N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is O=C(NCc1n[nH]c(=S)n1-c1ccc(Cl)c(Cl)c1)c1ccco1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is UZHYXJXMLZMVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O2S/c15-9-4-3-8(6-10(9)16)20-12(18-19-14(20)23)7-17-13(21)11-2-1-5-22-11/h1-6H,7H2,(H,17,21)(H,19,23).
What are the key properties of N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 369.23 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 5091072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).