1-butyl-5-propan-2-yltriazole-4-carbonitrile

C10H16N4 — CID 69383147

IUPAC1-butyl-5-propan-2-yltriazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1C(C)C
InChIInChI=1S/C10H16N4/c1-4-5-6-14-10(8(2)3)9(7-11)12-13-14/h8H,4-6H2,1-3H3
InChIKeyILXCNFOHKKLTJG-UHFFFAOYSA-N
MW192.27 g/mol
LogP2.07
Rot. Bonds4

About 1-butyl-5-propan-2-yltriazole-4-carbonitrile

1-butyl-5-propan-2-yltriazole-4-carbonitrile (PubChem CID 69383147) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 1-butyl-5-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-propan-2-yltriazole-4-carbonitrile
PubChem CID69383147
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name1-butyl-5-propan-2-yltriazole-4-carbonitrile
SMILESCCCCn1nnc(C#N)c1C(C)C
InChIInChI=1S/C10H16N4/c1-4-5-6-14-10(8(2)3)9(7-11)12-13-14/h8H,4-6H2,1-3H3
InChIKeyILXCNFOHKKLTJG-UHFFFAOYSA-N
XLogP2.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-butyl-5-propan-2-yltriazole-4-carbonitrile (CID 69383147) is 1-butyl-5-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-5-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-butyl-5-propan-2-yltriazole-4-carbonitrile is CCCCn1nnc(C#N)c1C(C)C.
What is the InChIKey of 1-butyl-5-propan-2-yltriazole-4-carbonitrile?
The InChIKey is ILXCNFOHKKLTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-4-5-6-14-10(8(2)3)9(7-11)12-13-14/h8H,4-6H2,1-3H3.
What are the key properties of 1-butyl-5-propan-2-yltriazole-4-carbonitrile?
1-butyl-5-propan-2-yltriazole-4-carbonitrile has a molecular weight of 192.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 69383147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).