4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid

C11H10ClN5O3 — CID 64523735

IUPAC4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncn[nH]1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H10ClN5O3/c12-7-2-1-6(10(18)19)3-8(7)16-11(20)13-4-9-14-5-15-17-9/h1-3,5H,4H2,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyFIQUJOXZSNKBKZ-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.48
Rot. Bonds4

About 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid

4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid (PubChem CID 64523735) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
PubChem CID64523735
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncn[nH]1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H10ClN5O3/c12-7-2-1-6(10(18)19)3-8(7)16-11(20)13-4-9-14-5-15-17-9/h1-3,5H,4H2,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyFIQUJOXZSNKBKZ-UHFFFAOYSA-N
XLogP1.48
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402682
2-(2,4-dichlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884808
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982539
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294951
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538
4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid (CID 64523735) is 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ncn[nH]1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is FIQUJOXZSNKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c12-7-2-1-6(10(18)19)3-8(7)16-11(20)13-4-9-14-5-15-17-9/h1-3,5H,4H2,(H,18,19)(H2,13,16,20)(H,14,15,17).
What are the key properties of 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid?
4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 295.69 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 64523735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).