2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H18ClN5O3S — CID 45392159

IUPAC2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H18ClN5O3S/c22-14-4-3-5-15(9-14)27-12-24-26-21(27)31-11-19(28)25-18(20(29)30)8-13-10-23-17-7-2-1-6-16(13)17/h1-7,9-10,12,18,23H,8,11H2,(H,25,28)(H,29,30)
InChIKeyUYNJSDLHISBTRA-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.31
Rot. Bonds8

About 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45392159) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45392159
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC Name2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H18ClN5O3S/c22-14-4-3-5-15(9-14)27-12-24-26-21(27)31-11-19(28)25-18(20(29)30)8-13-10-23-17-7-2-1-6-16(13)17/h1-7,9-10,12,18,23H,8,11H2,(H,25,28)(H,29,30)
InChIKeyUYNJSDLHISBTRA-UHFFFAOYSA-N
XLogP3.31
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521642
(2S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521150
(2S)-3-(1H-indol-3-yl)-2-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51521085
(2S)-2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521473
(2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521176
2-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45392426
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 55597473
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45390554
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119201447
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45392159) is 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CSc1nncn1-c1cccc(Cl)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UYNJSDLHISBTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c22-14-4-3-5-15(9-14)27-12-24-26-21(27)31-11-19(28)25-18(20(29)30)8-13-10-23-17-7-2-1-6-16(13)17/h1-7,9-10,12,18,23H,8,11H2,(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 455.93 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45392159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).