4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile

C10H7N7O — CID 776321

IUPAC4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile
SMILESN#Cc1nonc1NCn1nnc2ccccc21
InChIInChI=1S/C10H7N7O/c11-5-8-10(15-18-14-8)12-6-17-9-4-2-1-3-7(9)13-16-17/h1-4H,6H2,(H,12,15)
InChIKeyMQDAUNZCUNNEDZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.76
Rot. Bonds3

About 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile

4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile (PubChem CID 776321) has the molecular formula C10H7N7O and a molecular weight of 241.21 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile
PubChem CID776321
Molecular FormulaC10H7N7O
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile
SMILESN#Cc1nonc1NCn1nnc2ccccc21
InChIInChI=1S/C10H7N7O/c11-5-8-10(15-18-14-8)12-6-17-9-4-2-1-3-7(9)13-16-17/h1-4H,6H2,(H,12,15)
InChIKeyMQDAUNZCUNNEDZ-UHFFFAOYSA-N
XLogP0.76
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline
CID 761479
N-(benzotriazol-1-ylmethyl)-2,5-dichloroaniline
CID 683943
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
N-(benzotriazol-1-ylmethyl)-1,3-benzoxazol-4-amine
CID 3365598
N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline
CID 21233477
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile?
The IUPAC name of 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile (CID 776321) is 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile?
The canonical SMILES for 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile is N#Cc1nonc1NCn1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile?
The InChIKey is MQDAUNZCUNNEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7O/c11-5-8-10(15-18-14-8)12-6-17-9-4-2-1-3-7(9)13-16-17/h1-4H,6H2,(H,12,15).
What are the key properties of 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile?
4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile has a molecular weight of 241.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethylamino)-1,2,5-oxadiazole-3-carbonitrile is sourced from PubChem (CID 776321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).