1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone

C15H18Cl2N6O — CID 78318174

IUPAC1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C15H18Cl2N6O/c1-9(24)23-4-2-12(3-5-23)18-14-20-15(22-21-14)19-13-7-10(16)6-11(17)8-13/h6-8,12H,2-5H2,1H3,(H3,18,19,20,21,22)
InChIKeyWPELNOVHWVPTHA-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.28
Rot. Bonds4

About 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone

1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone (PubChem CID 78318174) has the molecular formula C15H18Cl2N6O and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone
PubChem CID78318174
Molecular FormulaC15H18Cl2N6O
Molecular Weight369.26 g/mol
Exact Mass368.09
IUPAC Name1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C15H18Cl2N6O/c1-9(24)23-4-2-12(3-5-23)18-14-20-15(22-21-14)19-13-7-10(16)6-11(17)8-13/h6-8,12H,2-5H2,1H3,(H3,18,19,20,21,22)
InChIKeyWPELNOVHWVPTHA-UHFFFAOYSA-N
XLogP3.28
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone 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
(3,5-Dichloro-4-fluoro-phenyl)-(5-morpholin-4-yl-1H-[1,2,4]triazol-3-yl)-amine
CID 86295424
N3-(3,5-dichlorophenyl)-N5-(piperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine 2,2,2-trifluoroacetate
CID 90391158
1-[5-(4-chloroanilino)-1H-1,2,4-triazol-3-yl]-3-propylurea
CID 2747535
N*3*-(3,5-Dichloro-phenyl)-N*3*-methyl-1H-[1,2,4]triazole-3,5-diamine
CID 72714516
[(5-Amino-1H-[1,2,4]triazol-3-yl)-(3,5-dichloro-phenyl)-amino]-acetonitrile
CID 72714518
1-[4-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2-chloro-phenyl]-3-methyl-urea
CID 72714794
1-[4-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2-chloro-phenyl]-1H-pyridin-2-one
CID 85472396
1-[4-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2,6-dichloro-phenyl]-1H-pyridin-2-one
CID 85472397

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone (CID 78318174) is 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1.
What is the InChIKey of 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is WPELNOVHWVPTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N6O/c1-9(24)23-4-2-12(3-5-23)18-14-20-15(22-21-14)19-13-7-10(16)6-11(17)8-13/h6-8,12H,2-5H2,1H3,(H3,18,19,20,21,22).
What are the key properties of 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 369.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 78318174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).