3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide

C18H15N5O2 — CID 178124715

IUPAC3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(-n2nnc(-c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C18H15N5O2/c1-3-11-19-18(24)14-9-10-15(16(12-14)25-2)23-21-17(20-22-23)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3,(H,19,24)
InChIKeyCGAJJQAPHMIWKU-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.70
Rot. Bonds5

About 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide

3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide (PubChem CID 178124715) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide
PubChem CID178124715
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(-n2nnc(-c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C18H15N5O2/c1-3-11-19-18(24)14-9-10-15(16(12-14)25-2)23-21-17(20-22-23)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3,(H,19,24)
InChIKeyCGAJJQAPHMIWKU-UHFFFAOYSA-N
XLogP1.70
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate
CID 178124723
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate
CID 102411161
4-methoxy-3-phenylmethoxy-N-[4-(prop-2-ynylcarbamoyl)phenyl]benzamide
CID 122188015
3-(6-methoxypyridazin-3-yl)-N-prop-2-ynylbenzamide
CID 134802663
3,5-dimethoxy-4-methyl-N-prop-2-ynylbenzamide
CID 30600070
4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 178035228
4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide
CID 18109915
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
3-(difluoromethoxy)-4-methoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46491518
2-(2-ethylphenyl)-5-phenyltetrazole
CID 23606527
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678146

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide?
The IUPAC name of 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide (CID 178124715) is 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(-n2nnc(-c3ccccc3)n2)c(OC)c1.
What is the InChIKey of 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide?
The InChIKey is CGAJJQAPHMIWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-3-11-19-18(24)14-9-10-15(16(12-14)25-2)23-21-17(20-22-23)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3,(H,19,24).
What are the key properties of 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide?
3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide has a molecular weight of 333.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 178124715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).