2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C18H18ClN7O2S — CID 17049843

IUPAC2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3Cl)n2N)c1
InChIInChI=1S/C18H18ClN7O2S/c1-28-14-7-4-6-13(9-14)22-16(27)11-29-18-25-24-17(26(18)20)23-21-10-12-5-2-3-8-15(12)19/h2-10H,11,20H2,1H3,(H,22,27)(H,23,24)/b21-10+
InChIKeyCSFGVYJTQSCJNN-UFFVCSGVSA-N
MW431.91 g/mol
LogP2.83
Rot. Bonds8

About 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 17049843) has the molecular formula C18H18ClN7O2S and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID17049843
Molecular FormulaC18H18ClN7O2S
Molecular Weight431.91 g/mol
Exact Mass431.09
IUPAC Name2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3Cl)n2N)c1
InChIInChI=1S/C18H18ClN7O2S/c1-28-14-7-4-6-13(9-14)22-16(27)11-29-18-25-24-17(26(18)20)23-21-10-12-5-2-3-8-15(12)19/h2-10H,11,20H2,1H3,(H,22,27)(H,23,24)/b21-10+
InChIKeyCSFGVYJTQSCJNN-UFFVCSGVSA-N
XLogP2.83
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17049808
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17074701
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17049812
2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17076193
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049732
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17049515
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049873
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17077339
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17048707
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049856
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17074655
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17076948

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 17049843) is 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3Cl)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is CSFGVYJTQSCJNN-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18ClN7O2S/c1-28-14-7-4-6-13(9-14)22-16(27)11-29-18-25-24-17(26(18)20)23-21-10-12-5-2-3-8-15(12)19/h2-10H,11,20H2,1H3,(H,22,27)(H,23,24)/b21-10+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 431.91 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 17049843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).