4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid

C21H18N8O7 — CID 177154955

IUPAC4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)NCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1
InChIInChI=1S/C21H18N8O7/c30-17-5-13(1-3-15(17)19(32)33)28-9-11(24-26-28)7-22-21(36)23-8-12-10-29(27-25-12)14-2-4-16(20(34)35)18(31)6-14/h1-6,9-10,30-31H,7-8H2,(H,32,33)(H,34,35)(H2,22,23,36)
InChIKeySNYGBKHKDNRDGS-UHFFFAOYSA-N
MW494.42 g/mol
LogP0.65
Rot. Bonds8

About 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid

4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 177154955) has the molecular formula C21H18N8O7 and a molecular weight of 494.42 g/mol. Its IUPAC name is 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID177154955
Molecular FormulaC21H18N8O7
Molecular Weight494.42 g/mol
Exact Mass494.13
IUPAC Name4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESO=C(NCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)NCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1
InChIInChI=1S/C21H18N8O7/c30-17-5-13(1-3-15(17)19(32)33)28-9-11(24-26-28)7-22-21(36)23-8-12-10-29(27-25-12)14-2-4-16(20(34)35)18(31)6-14/h1-6,9-10,30-31H,7-8H2,(H,32,33)(H,34,35)(H2,22,23,36)
InChIKeySNYGBKHKDNRDGS-UHFFFAOYSA-N
XLogP0.65
TPSA217.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.42
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 160645761
4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 155436744
2-hydroxy-4-(tetrazol-1-yl)benzoic acid
CID 855909
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97055329
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 139314616
1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198126
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
2-amino-N-[[1-(1-benzothiophen-5-yl)triazol-4-yl]methyl]acetamide
CID 114778051
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-[(4-methylphenyl)sulfonylamino]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 177154868
1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 47089378
4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone
CID 165044789

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 177154955) is 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid is O=C(NCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)NCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1.
What is the InChIKey of 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is SNYGBKHKDNRDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O7/c30-17-5-13(1-3-15(17)19(32)33)28-9-11(24-26-28)7-22-21(36)23-8-12-10-29(27-25-12)14-2-4-16(20(34)35)18(31)6-14/h1-6,9-10,30-31H,7-8H2,(H,32,33)(H,34,35)(H2,22,23,36).
What are the key properties of 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid?
4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 494.42 g/mol, XLogP of 0.65, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]methylcarbamoylamino]methyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 177154955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).