2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid

C16H13Cl2N5O2 — CID 78319024

IUPAC2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C16H13Cl2N5O2/c17-10-5-11(18)7-12(6-10)20-16-21-15(22-23-16)19-8-9-3-1-2-4-13(9)14(24)25/h1-7H,8H2,(H,24,25)(H3,19,20,21,22,23)
InChIKeyHMSNLCOWBJWORH-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.17
Rot. Bonds6

About 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid

2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid (PubChem CID 78319024) has the molecular formula C16H13Cl2N5O2 and a molecular weight of 378.22 g/mol. Its IUPAC name is 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
PubChem CID78319024
Molecular FormulaC16H13Cl2N5O2
Molecular Weight378.22 g/mol
Exact Mass377.04
IUPAC Name2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C16H13Cl2N5O2/c17-10-5-11(18)7-12(6-10)20-16-21-15(22-23-16)19-8-9-3-1-2-4-13(9)14(24)25/h1-7H,8H2,(H,24,25)(H3,19,20,21,22,23)
InChIKeyHMSNLCOWBJWORH-UHFFFAOYSA-N
XLogP4.17
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid (CID 78319024) is 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNc1n[nH]c(Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is HMSNLCOWBJWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O2/c17-10-5-11(18)7-12(6-10)20-16-21-15(22-23-16)19-8-9-3-1-2-4-13(9)14(24)25/h1-7H,8H2,(H,24,25)(H3,19,20,21,22,23).
What are the key properties of 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 378.22 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 78319024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).