tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate

C17H23Cl2N7O2 — CID 126707580

IUPACtert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)CC1
InChIInChI=1S/C17H23Cl2N7O2/c1-17(2,3)28-16(27)26-6-4-25(5-7-26)13-11(18)8-10(9-12(13)19)21-15-22-14(20)23-24-15/h8-9H,4-7H2,1-3H3,(H4,20,21,22,23,24)
InChIKeyVREFCQPCKMTZHY-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate (PubChem CID 126707580) has the molecular formula C17H23Cl2N7O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate
PubChem CID126707580
Molecular FormulaC17H23Cl2N7O2
Molecular Weight428.32 g/mol
Exact Mass427.13
IUPAC Nametert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)CC1
InChIInChI=1S/C17H23Cl2N7O2/c1-17(2,3)28-16(27)26-6-4-25(5-7-26)13-11(18)8-10(9-12(13)19)21-15-22-14(20)23-24-15/h8-9H,4-7H2,1-3H3,(H4,20,21,22,23,24)
InChIKeyVREFCQPCKMTZHY-UHFFFAOYSA-N
XLogP3.49
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate (CID 126707580) is tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate?
The InChIKey is VREFCQPCKMTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N7O2/c1-17(2,3)28-16(27)26-6-4-25(5-7-26)13-11(18)8-10(9-12(13)19)21-15-22-14(20)23-24-15/h8-9H,4-7H2,1-3H3,(H4,20,21,22,23,24).
What are the key properties of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate has a molecular weight of 428.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 126707580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).