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

C14H16Cl2N6O2 — CID 141409262

IUPAC4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C14H16Cl2N6O2/c15-8-5-9(16)7-11(6-8)18-13-19-12(20-21-13)17-10-1-3-22(4-2-10)14(23)24/h5-7,10H,1-4H2,(H,23,24)(H3,17,18,19,20,21)
InChIKeyMQNPJDDBZHNFNQ-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.41
Rot. Bonds4

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

4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 141409262) has the molecular formula C14H16Cl2N6O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID141409262
Molecular FormulaC14H16Cl2N6O2
Molecular Weight371.23 g/mol
Exact Mass370.07
IUPAC Name4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C14H16Cl2N6O2/c15-8-5-9(16)7-11(6-8)18-13-19-12(20-21-13)17-10-1-3-22(4-2-10)14(23)24/h5-7,10H,1-4H2,(H,23,24)(H3,17,18,19,20,21)
InChIKeyMQNPJDDBZHNFNQ-UHFFFAOYSA-N
XLogP3.41
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
Tert-butyl 4-(3-(3,5-dichlorophenylamino)-1H-1,2,4-triazol-5-ylamino)piperidine-1-carboxylate
CID 78318172
N*3*-(3,5-Dichloro-phenyl)-N*5*-(1-methanesulfonyl-piperidin-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318171
5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine
CID 78318173
1-{4-[5-(3,5-Dichloro-phenylamino)-2H-[1,2,4]triazol-3-ylamino]-piperidin-1-yl}-ethanone
CID 78318174
N3-(3,5-dichlorophenyl)-N5-(piperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine 2,2,2-trifluoroacetate
CID 90391158
[(5-Amino-1H-[1,2,4]triazol-3-yl)-(3,5-dichloro-phenyl)-amino]-acetonitrile
CID 72714518
N*3*-(3,5-Dichloro-phenyl)-N*5*-methyl-1H-[1,2,4]triazole-3,5-diamine
CID 86295212
N*3*-(3,5-Dichloro-phenyl)-N*5*,N*5*-dimethyl-1H-[1,2,4]triazole-3,5-diamine
CID 86298263
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90391570
1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea
CID 118165429
1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-chlorophenyl)urea
CID 118165444

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid (CID 141409262) is 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1.
What is the InChIKey of 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is MQNPJDDBZHNFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N6O2/c15-8-5-9(16)7-11(6-8)18-13-19-12(20-21-13)17-10-1-3-22(4-2-10)14(23)24/h5-7,10H,1-4H2,(H,23,24)(H3,17,18,19,20,21).
What are the key properties of 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid?
4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 371.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 141409262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).