tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate

C18H24Cl2N6O2 — CID 78318172

IUPACtert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C18H24Cl2N6O2/c1-18(2,3)28-17(27)26-6-4-13(5-7-26)21-15-23-16(25-24-15)22-14-9-11(19)8-12(20)10-14/h8-10,13H,4-7H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyGHOIVNJKVRGKPD-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate (PubChem CID 78318172) has the molecular formula C18H24Cl2N6O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate
PubChem CID78318172
Molecular FormulaC18H24Cl2N6O2
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Nametert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C18H24Cl2N6O2/c1-18(2,3)28-17(27)26-6-4-13(5-7-26)21-15-23-16(25-24-15)22-14-9-11(19)8-12(20)10-14/h8-10,13H,4-7H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyGHOIVNJKVRGKPD-UHFFFAOYSA-N
XLogP4.67
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
Tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 88586135
N3-(3,5-dichlorophenyl)-N5-(piperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine 2,2,2-trifluoroacetate
CID 90391158
4-[1-(2,4-Dichloro-phenyl)-5-methyl-1H-[1,2,4]triazol-3-ylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 67341975
tert-butyl 4-(4-(5-amino-1H-1,2,4-triazol-3-ylamino)-2,6-dichlorophenyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 85472258
tert-butyl 6-(4-(5-amino-1H-1,2,4-triazol-3-ylamino)-2,6-dichlorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 90391404
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
1-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-3-(3-chlorophenyl)urea
CID 118165591
tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate
CID 126707580

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate (CID 78318172) is tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is GHOIVNJKVRGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N6O2/c1-18(2,3)28-17(27)26-6-4-13(5-7-26)21-15-23-16(25-24-15)22-14-9-11(19)8-12(20)10-14/h8-10,13H,4-7H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 427.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 78318172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).