N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H16ClN5O2S — CID 645011

IUPACN-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1Cl
InChIInChI=1S/C20H16ClN5O2S/c21-16-5-1-2-6-17(16)23-18(27)13-29-20-25-24-19(14-7-9-22-10-8-14)26(20)12-15-4-3-11-28-15/h1-11H,12-13H2,(H,23,27)
InChIKeyYDVBSBXXEWWMDK-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.37
Rot. Bonds7

About N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645011) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645011
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC NameN-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1Cl
InChIInChI=1S/C20H16ClN5O2S/c21-16-5-1-2-6-17(16)23-18(27)13-29-20-25-24-19(14-7-9-22-10-8-14)26(20)12-15-4-3-11-28-15/h1-11H,12-13H2,(H,23,27)
InChIKeyYDVBSBXXEWWMDK-UHFFFAOYSA-N
XLogP4.37
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645011) is N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YDVBSBXXEWWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c21-16-5-1-2-6-17(16)23-18(27)13-29-20-25-24-19(14-7-9-22-10-8-14)26(20)12-15-4-3-11-28-15/h1-11H,12-13H2,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).