1-(cyclopropylmethyl)benzotriazole-4-carbonitrile

C11H10N4 — CID 155559438

IUPAC1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
SMILESN#Cc1cccc2c1nnn2CC1CC1
InChIInChI=1S/C11H10N4/c12-6-9-2-1-3-10-11(9)13-14-15(10)7-8-4-5-8/h1-3,8H,4-5,7H2
InChIKeyWNMOMZLVXXGCPQ-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.71
Rot. Bonds2

About 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile

1-(cyclopropylmethyl)benzotriazole-4-carbonitrile (PubChem CID 155559438) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
PubChem CID155559438
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
SMILESN#Cc1cccc2c1nnn2CC1CC1
InChIInChI=1S/C11H10N4/c12-6-9-2-1-3-10-11(9)13-14-15(10)7-8-4-5-8/h1-3,8H,4-5,7H2
InChIKeyWNMOMZLVXXGCPQ-UHFFFAOYSA-N
XLogP1.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
The IUPAC name of 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile (CID 155559438) is 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile.
What is the SMILES notation for 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
The canonical SMILES for 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile is N#Cc1cccc2c1nnn2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
The InChIKey is WNMOMZLVXXGCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c12-6-9-2-1-3-10-11(9)13-14-15(10)7-8-4-5-8/h1-3,8H,4-5,7H2.
What are the key properties of 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile?
1-(cyclopropylmethyl)benzotriazole-4-carbonitrile has a molecular weight of 198.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)benzotriazole-4-carbonitrile is sourced from PubChem (CID 155559438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).