1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole

C16H19N3O — CID 144608414

IUPAC1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole
SMILESC#CCOCc1cn(Cc2ccc(C(C)C)cc2)nn1
InChIInChI=1S/C16H19N3O/c1-4-9-20-12-16-11-19(18-17-16)10-14-5-7-15(8-6-14)13(2)3/h1,5-8,11,13H,9-10,12H2,2-3H3
InChIKeyKNZQPPUZKXFBDL-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.60
Rot. Bonds6

About 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole

1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole (PubChem CID 144608414) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole.

Molecular Properties

Compound Name1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole
PubChem CID144608414
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole
SMILESC#CCOCc1cn(Cc2ccc(C(C)C)cc2)nn1
InChIInChI=1S/C16H19N3O/c1-4-9-20-12-16-11-19(18-17-16)10-14-5-7-15(8-6-14)13(2)3/h1,5-8,11,13H,9-10,12H2,2-3H3
InChIKeyKNZQPPUZKXFBDL-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179796
2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155811081
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
1-azido-2-fluoroethane;4-[(4-bromophenyl)methoxymethyl]-1-(2-fluoroethyl)triazole;1-bromo-4-(prop-2-ynoxymethyl)benzene
CID 167533396
2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
CID 135398345
5-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]pyridin-2-amine
CID 141371516
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
CID 171338528
4-(3-ethoxyphenyl)-1-[(4-propan-2-ylphenyl)methyl]triazole
CID 166349386
1-[2-[2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 176852075

Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole?
The IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole (CID 144608414) is 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole.
What is the SMILES notation for 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole?
The canonical SMILES for 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole is C#CCOCc1cn(Cc2ccc(C(C)C)cc2)nn1.
What is the InChIKey of 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole?
The InChIKey is KNZQPPUZKXFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-9-20-12-16-11-19(18-17-16)10-14-5-7-15(8-6-14)13(2)3/h1,5-8,11,13H,9-10,12H2,2-3H3.
What are the key properties of 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole?
1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole has a molecular weight of 269.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-ylphenyl)methyl]-4-(prop-2-ynoxymethyl)triazole is sourced from PubChem (CID 144608414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).