1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide

C15H22N4O2 — CID 62520841

IUPAC1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NC(CC)(CC)CO)ccc21
InChIInChI=1S/C15H22N4O2/c1-4-15(5-2,10-20)16-14(21)11-7-8-13-12(9-11)17-18-19(13)6-3/h7-9,20H,4-6,10H2,1-3H3,(H,16,21)
InChIKeyNRFIGRNAWCBMII-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.73
Rot. Bonds6

About 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide

1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide (PubChem CID 62520841) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide
PubChem CID62520841
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NC(CC)(CC)CO)ccc21
InChIInChI=1S/C15H22N4O2/c1-4-15(5-2,10-20)16-14(21)11-7-8-13-12(9-11)17-18-19(13)6-3/h7-9,20H,4-6,10H2,1-3H3,(H,16,21)
InChIKeyNRFIGRNAWCBMII-UHFFFAOYSA-N
XLogP1.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
CID 26800374
1-ethyl-N-(2-phenylphenyl)benzotriazole-5-carboxamide
CID 26727322
1-ethyl-N-(3-ethyl-2-hydroxypentyl)benzotriazole-5-carboxamide
CID 111115972

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide (CID 62520841) is 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NC(CC)(CC)CO)ccc21.
What is the InChIKey of 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide?
The InChIKey is NRFIGRNAWCBMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-4-15(5-2,10-20)16-14(21)11-7-8-13-12(9-11)17-18-19(13)6-3/h7-9,20H,4-6,10H2,1-3H3,(H,16,21).
What are the key properties of 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide?
1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide has a molecular weight of 290.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide is sourced from PubChem (CID 62520841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).