N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H18ClN5O3S — CID 2443556

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1Cc1ccco1
InChIInChI=1S/C21H18ClN5O3S/c1-29-17-7-3-2-6-16(17)20-25-26-21(27(20)12-15-5-4-10-30-15)31-13-19(28)24-18-9-8-14(22)11-23-18/h2-11H,12-13H2,1H3,(H,23,24,28)
InChIKeyGRXIBFOZHIQKIU-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.37
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2443556) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2443556
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1Cc1ccco1
InChIInChI=1S/C21H18ClN5O3S/c1-29-17-7-3-2-6-16(17)20-25-26-21(27(20)12-15-5-4-10-30-15)31-13-19(28)24-18-9-8-14(22)11-23-18/h2-11H,12-13H2,1H3,(H,23,24,28)
InChIKeyGRXIBFOZHIQKIU-UHFFFAOYSA-N
XLogP4.37
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947
2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1163074
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
N-(5-chloro-2-pyridinyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46693836
N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4266432
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6470785
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565
N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4781822
(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
N-(4-butan-2-ylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3822876

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2443556) is N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1Cc1ccco1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GRXIBFOZHIQKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-29-17-7-3-2-6-16(17)20-25-26-21(27(20)12-15-5-4-10-30-15)31-13-19(28)24-18-9-8-14(22)11-23-18/h2-11H,12-13H2,1H3,(H,23,24,28).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.93 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2443556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).