tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate

C19H20Cl2N6O2 — CID 90391700

IUPACtert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N6O2/c1-19(2,3)29-18(28)24-11-6-4-10(5-7-11)15-13(20)8-12(9-14(15)21)23-17-25-16(22)26-27-17/h4-9H,1-3H3,(H,24,28)(H4,22,23,25,26,27)
InChIKeyLRHPZGRBSVDPCB-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.45
Rot. Bonds4

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

tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate (PubChem CID 90391700) has the molecular formula C19H20Cl2N6O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate
PubChem CID90391700
Molecular FormulaC19H20Cl2N6O2
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Nametert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C19H20Cl2N6O2/c1-19(2,3)29-18(28)24-11-6-4-10(5-7-11)15-13(20)8-12(9-14(15)21)23-17-25-16(22)26-27-17/h4-9H,1-3H3,(H,24,28)(H4,22,23,25,26,27)
InChIKeyLRHPZGRBSVDPCB-UHFFFAOYSA-N
XLogP5.45
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate (CID 90391700) is tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate?
The InChIKey is LRHPZGRBSVDPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O2/c1-19(2,3)29-18(28)24-11-6-4-10(5-7-11)15-13(20)8-12(9-14(15)21)23-17-25-16(22)26-27-17/h4-9H,1-3H3,(H,24,28)(H4,22,23,25,26,27).
What are the key properties of tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate?
tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate has a molecular weight of 435.32 g/mol, XLogP of 5.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate is sourced from PubChem (CID 90391700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).