1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile

C10H6N8 — CID 55152781

IUPAC1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2nnnn2-c2ccccc2)n1
InChIInChI=1S/C10H6N8/c11-6-9-12-7-17(14-9)10-13-15-16-18(10)8-4-2-1-3-5-8/h1-5,7H
InChIKeyKRSFGXACDYBXKF-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.11
Rot. Bonds2

About 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile

1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 55152781) has the molecular formula C10H6N8 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID55152781
Molecular FormulaC10H6N8
Molecular Weight238.21 g/mol
Exact Mass238.07
IUPAC Name1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2nnnn2-c2ccccc2)n1
InChIInChI=1S/C10H6N8/c11-6-9-12-7-17(14-9)10-13-15-16-18(10)8-4-2-1-3-5-8/h1-5,7H
InChIKeyKRSFGXACDYBXKF-UHFFFAOYSA-N
XLogP0.11
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile (CID 55152781) is 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2nnnn2-c2ccccc2)n1.
What is the InChIKey of 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is KRSFGXACDYBXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N8/c11-6-9-12-7-17(14-9)10-13-15-16-18(10)8-4-2-1-3-5-8/h1-5,7H.
What are the key properties of 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 238.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 55152781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).