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

C18H24Cl2N6O3 — CID 126740892

IUPACtert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C18H24Cl2N6O3/c1-18(2,3)28-17(27)29-26-6-4-13(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)
InChIKeySYUNQVADDKAULQ-UHFFFAOYSA-N
MW443.34 g/mol
LogP4.60
Rot. Bonds5

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

tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate (PubChem CID 126740892) has the molecular formula C18H24Cl2N6O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate
PubChem CID126740892
Molecular FormulaC18H24Cl2N6O3
Molecular Weight443.34 g/mol
Exact Mass442.13
IUPAC Nametert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C18H24Cl2N6O3/c1-18(2,3)28-17(27)29-26-6-4-13(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)
InChIKeySYUNQVADDKAULQ-UHFFFAOYSA-N
XLogP4.60
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate
CID 126707580
4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidine-1-carboxylic acid
CID 141409262

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate (CID 126740892) is tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCC(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]piperidin-1-yl] carbonate?
The InChIKey is SYUNQVADDKAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N6O3/c1-18(2,3)28-17(27)29-26-6-4-13(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]piperidin-1-yl] carbonate?
tert-butyl [4-[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]piperidin-1-yl] carbonate has a molecular weight of 443.34 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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]piperidin-1-yl] carbonate is sourced from PubChem (CID 126740892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).