2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate

C24H21ClN5O3S- — CID 170082885

IUPAC2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate
SMILESO=C(Nc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1)c1cccc(CNCCS(=O)[O-])c1
InChIInChI=1S/C24H22ClN5O3S/c25-20-6-2-4-18(14-20)23-28-22(29-30-23)17-7-9-21(10-8-17)27-24(31)19-5-1-3-16(13-19)15-26-11-12-34(32)33/h1-10,13-14,26H,11-12,15H2,(H,27,31)(H,32,33)(H,28,29,30)/p-1
InChIKeyCSHNBSVYSMTWLN-UHFFFAOYSA-M
MW494.98 g/mol
LogP4.01
Rot. Bonds9

About 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate

2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate (PubChem CID 170082885) has the molecular formula C24H21ClN5O3S- and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate.

Molecular Properties

Compound Name2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate
PubChem CID170082885
Molecular FormulaC24H21ClN5O3S-
Molecular Weight494.98 g/mol
Exact Mass494.11
IUPAC Name2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate
SMILESO=C(Nc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1)c1cccc(CNCCS(=O)[O-])c1
InChIInChI=1S/C24H22ClN5O3S/c25-20-6-2-4-18(14-20)23-28-22(29-30-23)17-7-9-21(10-8-17)27-24(31)19-5-1-3-16(13-19)15-26-11-12-34(32)33/h1-10,13-14,26H,11-12,15H2,(H,27,31)(H,32,33)(H,28,29,30)/p-1
InChIKeyCSHNBSVYSMTWLN-UHFFFAOYSA-M
XLogP4.01
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate?
The IUPAC name of 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate (CID 170082885) is 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate.
What is the SMILES notation for 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate?
The canonical SMILES for 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate is O=C(Nc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1)c1cccc(CNCCS(=O)[O-])c1.
What is the InChIKey of 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate?
The InChIKey is CSHNBSVYSMTWLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22ClN5O3S/c25-20-6-2-4-18(14-20)23-28-22(29-30-23)17-7-9-21(10-8-17)27-24(31)19-5-1-3-16(13-19)15-26-11-12-34(32)33/h1-10,13-14,26H,11-12,15H2,(H,27,31)(H,32,33)(H,28,29,30)/p-1.
What are the key properties of 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate?
2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate has a molecular weight of 494.98 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate is sourced from PubChem (CID 170082885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).