N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H19ClN4O2S — CID 55482327

IUPACN-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccccc1Cl
InChIInChI=1S/C22H19ClN4O2S/c23-18-10-5-4-7-16(18)15-24-20(28)12-14-30-22-26-25-21(19-11-6-13-29-19)27(22)17-8-2-1-3-9-17/h1-11,13H,12,14-15H2,(H,24,28)
InChIKeyZRTLRRHTQYMBFF-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.98
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55482327) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55482327
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccccc1Cl
InChIInChI=1S/C22H19ClN4O2S/c23-18-10-5-4-7-16(18)15-24-20(28)12-14-30-22-26-25-21(19-11-6-13-29-19)27(22)17-8-2-1-3-9-17/h1-11,13H,12,14-15H2,(H,24,28)
InChIKeyZRTLRRHTQYMBFF-UHFFFAOYSA-N
XLogP4.98
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112783438
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
1-[3-(4-chlorophenyl)azetidin-1-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166392335
2,2,2-trifluoroethyl N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]carbamate
CID 56583617
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55482457
N-[(2-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563
3-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17047839
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1155217
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide
CID 5104238

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55482327) is N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is O=C(CCSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZRTLRRHTQYMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c23-18-10-5-4-7-16(18)15-24-20(28)12-14-30-22-26-25-21(19-11-6-13-29-19)27(22)17-8-2-1-3-9-17/h1-11,13H,12,14-15H2,(H,24,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 438.94 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55482327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).