N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H14ClN5OS2 — CID 19725627

IUPACN-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1
InChIInChI=1S/C16H14ClN5OS2/c1-2-7-22-15(12-4-3-8-24-12)20-21-16(22)25-10-14(23)19-13-6-5-11(17)9-18-13/h2-6,8-9H,1,7,10H2,(H,18,19,23)
InChIKeyKHJMGHYCLLDRNR-UHFFFAOYSA-N
MW391.91 g/mol
LogP3.97
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19725627) has the molecular formula C16H14ClN5OS2 and a molecular weight of 391.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19725627
Molecular FormulaC16H14ClN5OS2
Molecular Weight391.91 g/mol
Exact Mass391.03
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1
InChIInChI=1S/C16H14ClN5OS2/c1-2-7-22-15(12-4-3-8-24-12)20-21-16(22)25-10-14(23)19-13-6-5-11(17)9-18-13/h2-6,8-9H,1,7,10H2,(H,18,19,23)
InChIKeyKHJMGHYCLLDRNR-UHFFFAOYSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725614
N-(5-chloro-2-pyridinyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729765
N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649077
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1046120
N-(5-chloro-2-pyridinyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469634
2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 938483
N-(5-chloro-2-pyridinyl)-2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263395
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2034816
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770683
methyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725551
ethyl 4,5-dimethyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19725552
dimethyl 2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19725597

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19725627) is N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cccs1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KHJMGHYCLLDRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS2/c1-2-7-22-15(12-4-3-8-24-12)20-21-16(22)25-10-14(23)19-13-6-5-11(17)9-18-13/h2-6,8-9H,1,7,10H2,(H,18,19,23).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 391.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19725627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).