butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate

C12H15N5O2 — CID 3741955

IUPACbutyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)n1nnc2ccccc21
InChIInChI=1S/C12H15N5O2/c1-2-3-8-19-12(18)14-11(13)17-10-7-5-4-6-9(10)15-16-17/h4-7H,2-3,8H2,1H3,(H2,13,14,18)
InChIKeyKMZSAQKDPDSJEW-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.53
Rot. Bonds3

About butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate

butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate (PubChem CID 3741955) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate.

Molecular Properties

Compound Namebutyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
PubChem CID3741955
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Namebutyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
SMILESCCCCOC(=O)N=C(N)n1nnc2ccccc21
InChIInChI=1S/C12H15N5O2/c1-2-3-8-19-12(18)14-11(13)17-10-7-5-4-6-9(10)15-16-17/h4-7H,2-3,8H2,1H3,(H2,13,14,18)
InChIKeyKMZSAQKDPDSJEW-UHFFFAOYSA-N
XLogP1.53
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

octadecyl benzotriazole-1-carboxylate
CID 174727674
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 118797058
hexyl benzotriazole-1-carboxylate
CID 67887474
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
N-butylbenzotriazole-1-carbothioamide
CID 26793399
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266

Frequently Asked Questions

What is the IUPAC name of butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate?
The IUPAC name of butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate (CID 3741955) is butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate.
What is the SMILES notation for butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate?
The canonical SMILES for butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate is CCCCOC(=O)N=C(N)n1nnc2ccccc21.
What is the InChIKey of butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate?
The InChIKey is KMZSAQKDPDSJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-3-8-19-12(18)14-11(13)17-10-7-5-4-6-9(10)15-16-17/h4-7H,2-3,8H2,1H3,(H2,13,14,18).
What are the key properties of butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate?
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate has a molecular weight of 261.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate is sourced from PubChem (CID 3741955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).