3-(4-ethynylphenyl)-1,2-dihydrotriazole

C10H9N3 — CID 170434529

IUPAC3-(4-ethynylphenyl)-1,2-dihydrotriazole
SMILESC#Cc1ccc(N2C=CNN2)cc1
InChIInChI=1S/C10H9N3/c1-2-9-3-5-10(6-4-9)13-8-7-11-12-13/h1,3-8,11-12H
InChIKeyALQFVJNELKHJPO-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.97
Rot. Bonds1

About 3-(4-ethynylphenyl)-1,2-dihydrotriazole

3-(4-ethynylphenyl)-1,2-dihydrotriazole (PubChem CID 170434529) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-1,2-dihydrotriazole
PubChem CID170434529
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name3-(4-ethynylphenyl)-1,2-dihydrotriazole
SMILESC#Cc1ccc(N2C=CNN2)cc1
InChIInChI=1S/C10H9N3/c1-2-9-3-5-10(6-4-9)13-8-7-11-12-13/h1,3-8,11-12H
InChIKeyALQFVJNELKHJPO-UHFFFAOYSA-N
XLogP0.97
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethynylphenyl)-2,5-dimethylpyrrole
CID 178022699
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
1-(4-ethynylphenyl)-2,2,5,5-tetramethyl-1,2,5-azadisilolidine
CID 10753796
1,4-bis(ethynyl)benzene;bis(1-ethynyl-4-ethynylbenzene);bis(platinum(2+))
CID 177477100
1-(4-ethynylphenyl)-2,4-dimethylpyrrole
CID 174905157
(1,2-13C2)ethynylbenzene
CID 71309164
4-(4-ethynylphenyl)-2,6-dimethylmorpholine
CID 22494643
1-(4-ethynylphenyl)pyrrolidin-2-one
CID 134367557
3-(4-ethynylphenyl)-3-(trifluoromethyl)diaziridine
CID 132942827
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene fluoride
CID 139243604
ethynylbenzene;stibane
CID 175292724

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-1,2-dihydrotriazole?
The IUPAC name of 3-(4-ethynylphenyl)-1,2-dihydrotriazole (CID 170434529) is 3-(4-ethynylphenyl)-1,2-dihydrotriazole.
What is the SMILES notation for 3-(4-ethynylphenyl)-1,2-dihydrotriazole?
The canonical SMILES for 3-(4-ethynylphenyl)-1,2-dihydrotriazole is C#Cc1ccc(N2C=CNN2)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-1,2-dihydrotriazole?
The InChIKey is ALQFVJNELKHJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-2-9-3-5-10(6-4-9)13-8-7-11-12-13/h1,3-8,11-12H.
What are the key properties of 3-(4-ethynylphenyl)-1,2-dihydrotriazole?
3-(4-ethynylphenyl)-1,2-dihydrotriazole has a molecular weight of 171.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-1,2-dihydrotriazole is sourced from PubChem (CID 170434529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).