benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate

C24H34N8O5 — CID 159300973

IUPACbenzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
SMILESCC(C)(C)OC(=O)NCn1nnc2ccccc21.CC(C)(C)OC(N)=O.OCn1nnc2ccccc21
InChIInChI=1S/C12H16N4O2.C7H7N3O.C5H11NO2/c1-12(2,3)18-11(17)13-8-16-10-7-5-4-6-9(10)14-15-16;11-5-10-7-4-2-1-3-6(7)8-9-10;1-5(2,3)8-4(6)7/h4-7H,8H2,1-3H3,(H,13,17);1-4,11H,5H2;1-3H3,(H2,6,7)
InChIKeyLBIFCQIWXSRLKM-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.17
Rot. Bonds3

About benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate

benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate (PubChem CID 159300973) has the molecular formula C24H34N8O5 and a molecular weight of 514.59 g/mol. Its IUPAC name is benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate.

Molecular Properties

Compound Namebenzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
PubChem CID159300973
Molecular FormulaC24H34N8O5
Molecular Weight514.59 g/mol
Exact Mass514.27
IUPAC Namebenzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
SMILESCC(C)(C)OC(=O)NCn1nnc2ccccc21.CC(C)(C)OC(N)=O.OCn1nnc2ccccc21
InChIInChI=1S/C12H16N4O2.C7H7N3O.C5H11NO2/c1-12(2,3)18-11(17)13-8-16-10-7-5-4-6-9(10)14-15-16;11-5-10-7-4-2-1-3-6(7)8-9-10;1-5(2,3)8-4(6)7/h4-7H,8H2,1-3H3,(H,13,17);1-4,11H,5H2;1-3H3,(H2,6,7)
InChIKeyLBIFCQIWXSRLKM-UHFFFAOYSA-N
XLogP3.17
TPSA172.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
CID 166386173
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 112752297
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
CID 56794793
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate?
The IUPAC name of benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate (CID 159300973) is benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate.
What is the SMILES notation for benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate?
The canonical SMILES for benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate is CC(C)(C)OC(=O)NCn1nnc2ccccc21.CC(C)(C)OC(N)=O.OCn1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate?
The InChIKey is LBIFCQIWXSRLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2.C7H7N3O.C5H11NO2/c1-12(2,3)18-11(17)13-8-16-10-7-5-4-6-9(10)14-15-16;11-5-10-7-4-2-1-3-6(7)8-9-10;1-5(2,3)8-4(6)7/h4-7H,8H2,1-3H3,(H,13,17);1-4,11H,5H2;1-3H3,(H2,6,7).
What are the key properties of benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate?
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate has a molecular weight of 514.59 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate is sourced from PubChem (CID 159300973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).