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

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

2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 17075888) has the molecular formula C25H23BrClN7O3S and a molecular weight of 616.93 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name	2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID	17075888
Molecular Formula	C25H23BrClN7O3S
Molecular Weight	616.93 g/mol
Exact Mass	615.05
IUPAC Name	2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILES	COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)n1N
InChI	InChI=1S/C25H23BrClN7O3S/c1-36-22-10-9-19(27)12-20(22)30-23(35)15-38-25-33-32-24(34(25)28)31-29-13-17-6-2-3-8-21(17)37-14-16-5-4-7-18(26)11-16/h2-13H,14-15,28H2,1H3,(H,30,35)(H,31,32)/b29-13+
InChIKey	CQIZPBYMXALIHH-VFLNYLIXSA-N
XLogP	5.17
TPSA	128.68 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 17075888) is 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)n1N.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?

The InChIKey is CQIZPBYMXALIHH-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H23BrClN7O3S/c1-36-22-10-9-19(27)12-20(22)30-23(35)15-38-25-33-32-24(34(25)28)31-29-13-17-6-2-3-8-21(17)37-14-16-5-4-7-18(26)11-16/h2-13H,14-15,28H2,1H3,(H,30,35)(H,31,32)/b29-13+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 616.93 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 17075888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).