3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C15H16N4O2 — CID 64519478

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H16N4O2/c1-19(10-14-16-11-17-18-14)15(21)13-7-4-6-12(9-13)5-2-3-8-20/h4,6-7,9,11,20H,3,8,10H2,1H3,(H,16,17,18)
InChIKeyFJNLSTJZDRZKHZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.81
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64519478) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64519478
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H16N4O2/c1-19(10-14-16-11-17-18-14)15(21)13-7-4-6-12(9-13)5-2-3-8-20/h4,6-7,9,11,20H,3,8,10H2,1H3,(H,16,17,18)
InChIKeyFJNLSTJZDRZKHZ-UHFFFAOYSA-N
XLogP0.81
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81291978
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
3-ethoxy-4-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510321
4-ethoxy-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510859
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
2,6-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64516867
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 64519091
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
3-amino-4-ethoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510575

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64519478) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CN(Cc1ncn[nH]1)C(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is FJNLSTJZDRZKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-19(10-14-16-11-17-18-14)15(21)13-7-4-6-12(9-13)5-2-3-8-20/h4,6-7,9,11,20H,3,8,10H2,1H3,(H,16,17,18).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 284.32 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64519478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).