benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate

C18H18N4O2 — CID 170494202

IUPACbenzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2n[nH]nc2c1)OCc1ccccc1
InChIInChI=1S/C18H18N4O2/c23-18(24-13-15-7-2-1-3-8-15)19-11-5-4-6-14-9-10-16-17(12-14)21-22-20-16/h1-4,6-10,12H,5,11,13H2,(H,19,23)(H,20,21,22)
InChIKeyPTHLRWXQOXYBCZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.29
Rot. Bonds6

About benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate

benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate (PubChem CID 170494202) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
PubChem CID170494202
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Namebenzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2n[nH]nc2c1)OCc1ccccc1
InChIInChI=1S/C18H18N4O2/c23-18(24-13-15-7-2-1-3-8-15)19-11-5-4-6-14-9-10-16-17(12-14)21-22-20-16/h1-4,6-10,12H,5,11,13H2,(H,19,23)(H,20,21,22)
InChIKeyPTHLRWXQOXYBCZ-UHFFFAOYSA-N
XLogP3.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate (CID 170494202) is benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc2n[nH]nc2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate?
The InChIKey is PTHLRWXQOXYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-18(24-13-15-7-2-1-3-8-15)19-11-5-4-6-14-9-10-16-17(12-14)21-22-20-16/h1-4,6-10,12H,5,11,13H2,(H,19,23)(H,20,21,22).
What are the key properties of benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate?
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170494202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).