(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile

C7H12N4 — CID 101163533

IUPAC(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile
SMILESCCCCN1C[C@H](C#N)N=N1
InChIInChI=1S/C7H12N4/c1-2-3-4-11-6-7(5-8)9-10-11/h7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyHRFUDEXSCXXVNE-ZETCQYMHSA-N
MW152.20 g/mol
LogP1.36
Rot. Bonds3

About (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile

(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile (PubChem CID 101163533) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile.

Molecular Properties

Compound Name(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile
PubChem CID101163533
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile
SMILESCCCCN1C[C@H](C#N)N=N1
InChIInChI=1S/C7H12N4/c1-2-3-4-11-6-7(5-8)9-10-11/h7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyHRFUDEXSCXXVNE-ZETCQYMHSA-N
XLogP1.36
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-4,5-dihydrotriazole
CID 10103184
2-undecan-5-yl-4,5-dihydro-1,3-oxazole-4-carbonitrile
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1-octyl-4,5-dihydrotriazole
CID 91256370
(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile
CID 70157890
2,5-dibutyl-3,4-dihydropyrazole
CID 19604013
(3R,5R)-1,5-dibutylpyrrolidin-3-ol
CID 99995389
2-butyl-1H-phthalazine
CID 10012707
1-bromo-2-propylaziridine
CID 544623
pyrrole-1-carbonitrile;tetrabutylphosphanium
CID 122585432
7-butyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile
CID 102101056
4,10-dibutyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane
CID 162493113
4-butyl-1,2,6-trimethylpiperazine
CID 126991132

Frequently Asked Questions

What is the IUPAC name of (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile?
The IUPAC name of (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile (CID 101163533) is (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile.
What is the SMILES notation for (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile?
The canonical SMILES for (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile is CCCCN1C[C@H](C#N)N=N1.
What is the InChIKey of (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile?
The InChIKey is HRFUDEXSCXXVNE-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12N4/c1-2-3-4-11-6-7(5-8)9-10-11/h7H,2-4,6H2,1H3/t7-/m0/s1.
What are the key properties of (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile?
(4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile has a molecular weight of 152.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-butyl-4,5-dihydrotriazole-4-carbonitrile is sourced from PubChem (CID 101163533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).