4-heptan-3-yl-2H-triazole

C9H17N3 — CID 170381797

IUPAC4-heptan-3-yl-2H-triazole
SMILESCCCCC(CC)c1cn[nH]n1
InChIInChI=1S/C9H17N3/c1-3-5-6-8(4-2)9-7-10-12-11-9/h7-8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyPTJQTDYIMFKCMW-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.49
Rot. Bonds5

About 4-heptan-3-yl-2H-triazole

4-heptan-3-yl-2H-triazole (PubChem CID 170381797) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-heptan-3-yl-2H-triazole.

Molecular Properties

Compound Name4-heptan-3-yl-2H-triazole
PubChem CID170381797
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-heptan-3-yl-2H-triazole
SMILESCCCCC(CC)c1cn[nH]n1
InChIInChI=1S/C9H17N3/c1-3-5-6-8(4-2)9-7-10-12-11-9/h7-8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyPTJQTDYIMFKCMW-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 175944152
2-(2H-triazol-4-yl)decan-3-one
CID 67833342
2-amino-4-heptan-3-yl-1H-pyrimidin-6-one
CID 135752510
4,5-dimethyl-2-nonan-3-ylpyridine
CID 170346032
2-[(3R)-heptan-3-yl]-1H-imidazole
CID 129190322
2-(2H-triazol-4-yl)butanamide
CID 90219358
5-octan-3-yl-1H-imidazole
CID 57097336
3-[(3S)-heptan-3-yl]pyridine
CID 134862290
5-ethyl-4-methyl-2-octan-3-ylpyridine
CID 174324902
4-dodecan-5-yl-1-methylimidazole
CID 138655717
2-nonan-5-yl-6-pentylpyrazine
CID 518702
4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-amine
CID 114475564

Frequently Asked Questions

What is the IUPAC name of 4-heptan-3-yl-2H-triazole?
The IUPAC name of 4-heptan-3-yl-2H-triazole (CID 170381797) is 4-heptan-3-yl-2H-triazole.
What is the SMILES notation for 4-heptan-3-yl-2H-triazole?
The canonical SMILES for 4-heptan-3-yl-2H-triazole is CCCCC(CC)c1cn[nH]n1.
What is the InChIKey of 4-heptan-3-yl-2H-triazole?
The InChIKey is PTJQTDYIMFKCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-5-6-8(4-2)9-7-10-12-11-9/h7-8H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 4-heptan-3-yl-2H-triazole?
4-heptan-3-yl-2H-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-3-yl-2H-triazole is sourced from PubChem (CID 170381797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).