2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide

C20H20ClN7OS — CID 5209153

IUPAC2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
SMILESC=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccnc1
InChIInChI=1S/C20H20ClN7OS/c1-2-10-28-18(13-23-17-7-5-16(21)6-8-17)25-27-20(28)30-14-19(29)26-24-12-15-4-3-9-22-11-15/h2-9,11-12,23H,1,10,13-14H2,(H,26,29)
InChIKeyCCEMXEPZHROQSI-UHFFFAOYSA-N
MW441.95 g/mol
LogP3.37
Rot. Bonds10

About 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide (PubChem CID 5209153) has the molecular formula C20H20ClN7OS and a molecular weight of 441.95 g/mol. Its IUPAC name is 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
PubChem CID5209153
Molecular FormulaC20H20ClN7OS
Molecular Weight441.95 g/mol
Exact Mass441.11
IUPAC Name2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
SMILESC=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccnc1
InChIInChI=1S/C20H20ClN7OS/c1-2-10-28-18(13-23-17-7-5-16(21)6-8-17)25-27-20(28)30-14-19(29)26-24-12-15-4-3-9-22-11-15/h2-9,11-12,23H,1,10,13-14H2,(H,26,29)
InChIKeyCCEMXEPZHROQSI-UHFFFAOYSA-N
XLogP3.37
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]acetamide
CID 51389057
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 1419994
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51389072
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1222251
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1225216
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19577348
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-methoxyphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 17047972
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866501
2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 999804
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135533732

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
The IUPAC name of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide (CID 5209153) is 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide is C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1cccnc1.
What is the InChIKey of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
The InChIKey is CCEMXEPZHROQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7OS/c1-2-10-28-18(13-23-17-7-5-16(21)6-8-17)25-27-20(28)30-14-19(29)26-24-12-15-4-3-9-22-11-15/h2-9,11-12,23H,1,10,13-14H2,(H,26,29).
What are the key properties of 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide?
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide has a molecular weight of 441.95 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide is sourced from PubChem (CID 5209153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).