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

C16H14ClN5O2S — CID 2090294

IUPACN-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C16H14ClN5O2S/c1-24-13-7-3-2-6-12(13)22-10-19-21-16(22)25-9-14(23)20-11-5-4-8-18-15(11)17/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyJFJJXBJZQDNJEL-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.06
Rot. Bonds6

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

N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2090294) has the molecular formula C16H14ClN5O2S and a molecular weight of 375.84 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2090294
Molecular FormulaC16H14ClN5O2S
Molecular Weight375.84 g/mol
Exact Mass375.06
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C16H14ClN5O2S/c1-24-13-7-3-2-6-12(13)22-10-19-21-16(22)25-9-14(23)20-11-5-4-8-18-15(11)17/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeyJFJJXBJZQDNJEL-UHFFFAOYSA-N
XLogP3.06
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2090294) is N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1cnnc1SCC(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JFJJXBJZQDNJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2S/c1-24-13-7-3-2-6-12(13)22-10-19-21-16(22)25-9-14(23)20-11-5-4-8-18-15(11)17/h2-8,10H,9H2,1H3,(H,20,23).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 375.84 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).