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

C14H13ClN4O2 — CID 81291978

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C14H13ClN4O2/c1-19(8-13-16-9-17-18-13)14(21)11-5-4-10(3-2-6-20)12(15)7-11/h4-5,7,9,20H,6,8H2,1H3,(H,16,17,18)
InChIKeyBQEZWAFQFADFNA-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.07
Rot. Bonds3

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

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 81291978) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID81291978
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C14H13ClN4O2/c1-19(8-13-16-9-17-18-13)14(21)11-5-4-10(3-2-6-20)12(15)7-11/h4-5,7,9,20H,6,8H2,1H3,(H,16,17,18)
InChIKeyBQEZWAFQFADFNA-UHFFFAOYSA-N
XLogP1.07
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.07
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

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64516775
2,6-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64516867
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519478
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
3-bromo-5-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103827070
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
5-amino-2,3-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 107185300
2-amino-6-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64517569

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 81291978) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CN(Cc1ncn[nH]1)C(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is BQEZWAFQFADFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c1-19(8-13-16-9-17-18-13)14(21)11-5-4-10(3-2-6-20)12(15)7-11/h4-5,7,9,20H,6,8H2,1H3,(H,16,17,18).
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 304.74 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 81291978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).