tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate

C14H17ClN4O2 — CID 178054648

IUPACtert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)21-13(20)16-8-11-9-19(18-17-11)12-6-4-10(15)5-7-12/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyRXFYYNGVCVAZAE-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate (PubChem CID 178054648) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
PubChem CID178054648
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Nametert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H17ClN4O2/c1-14(2,3)21-13(20)16-8-11-9-19(18-17-11)12-6-4-10(15)5-7-12/h4-7,9H,8H2,1-3H3,(H,16,20)
InChIKeyRXFYYNGVCVAZAE-UHFFFAOYSA-N
XLogP2.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851
1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167684
benzyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 139187674
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
CID 66789410
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole
CID 70803157
tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate
CID 11354171
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole
CID 58044377
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
2-(4-chlorophenoxy)-2-methyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
CID 122245681
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate (CID 178054648) is tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate?
The InChIKey is RXFYYNGVCVAZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-14(2,3)21-13(20)16-8-11-9-19(18-17-11)12-6-4-10(15)5-7-12/h4-7,9H,8H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate has a molecular weight of 308.77 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 178054648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).