2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine

C12H14N4O — CID 87497204

IUPAC2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCCCCCc1ccc2nc(N=C=O)nn2c1
InChIInChI=1S/C12H14N4O/c1-2-3-4-5-10-6-7-11-14-12(13-9-17)15-16(11)8-10/h6-8H,2-5H2,1H3
InChIKeyQDPFGOMBABGWRB-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.43
Rot. Bonds5

About 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine

2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 87497204) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID87497204
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCCCCCc1ccc2nc(N=C=O)nn2c1
InChIInChI=1S/C12H14N4O/c1-2-3-4-5-10-6-7-11-14-12(13-9-17)15-16(11)8-10/h6-8H,2-5H2,1H3
InChIKeyQDPFGOMBABGWRB-UHFFFAOYSA-N
XLogP2.43
TPSA59.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-4-octadecylbenzene
CID 89155729
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
3-dodecyl-1-ethylpyrrole
CID 66960014
bis(4-decylphenyl)diazene
CID 71359462
1-butyl-4-nonylbenzene
CID 59545302
7-pentyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 68574948
N,N'-bis(4-butylphenyl)methanediimine
CID 87580570
1-decyl-2-isocyanatobenzene
CID 22218784
5-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)butyl]pyridine-3-sulfonamide
CID 123147795
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877
(2-ethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methanamine;dihydrochloride
CID 165431577
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine (CID 87497204) is 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine is CCCCCc1ccc2nc(N=C=O)nn2c1.
What is the InChIKey of 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is QDPFGOMBABGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-3-4-5-10-6-7-11-14-12(13-9-17)15-16(11)8-10/h6-8H,2-5H2,1H3.
What are the key properties of 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine?
2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 230.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6-pentyl-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 87497204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).