methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate

C17H14Cl2N4O2 — CID 66789410

IUPACmethyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2cn(-c3ccc(Cl)cc3)nn2)ccc1Cl
InChIInChI=1S/C17H14Cl2N4O2/c1-25-17(24)20-9-12-8-11(2-7-15(12)19)16-10-23(22-21-16)14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeyFSGDKWSQVUDOOV-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.10
Rot. Bonds4

About methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate

methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate (PubChem CID 66789410) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
PubChem CID66789410
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Namemethyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2cn(-c3ccc(Cl)cc3)nn2)ccc1Cl
InChIInChI=1S/C17H14Cl2N4O2/c1-25-17(24)20-9-12-8-11(2-7-15(12)19)16-10-23(22-21-16)14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeyFSGDKWSQVUDOOV-UHFFFAOYSA-N
XLogP4.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate (CID 66789410) is methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate is COC(=O)NCc1cc(-c2cn(-c3ccc(Cl)cc3)nn2)ccc1Cl.
What is the InChIKey of methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate?
The InChIKey is FSGDKWSQVUDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-25-17(24)20-9-12-8-11(2-7-15(12)19)16-10-23(22-21-16)14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3,(H,20,24).
What are the key properties of methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate?
methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate has a molecular weight of 377.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 66789410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).