3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile

C21H20N10 — CID 59007719

IUPAC3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
SMILESCn1c(-c2cccnc2)nnc1N1CCCCC1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C21H20N10/c1-29-20(16-7-5-10-23-14-16)25-26-21(29)30-11-3-2-9-18(30)19-24-28-31(27-19)17-8-4-6-15(12-17)13-22/h4-8,10,12,14,18H,2-3,9,11H2,1H3
InChIKeySELPTAWIUIEBGT-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.46
Rot. Bonds4

About 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile

3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile (PubChem CID 59007719) has the molecular formula C21H20N10 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
PubChem CID59007719
Molecular FormulaC21H20N10
Molecular Weight412.46 g/mol
Exact Mass412.19
IUPAC Name3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
SMILESCn1c(-c2cccnc2)nnc1N1CCCCC1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C21H20N10/c1-29-20(16-7-5-10-23-14-16)25-26-21(29)30-11-3-2-9-18(30)19-24-28-31(27-19)17-8-4-6-15(12-17)13-22/h4-8,10,12,14,18H,2-3,9,11H2,1H3
InChIKeySELPTAWIUIEBGT-UHFFFAOYSA-N
XLogP2.46
TPSA114.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[5-[(2R)-1-[4-methyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]pyrrolidin-2-yl]tetrazol-2-yl]aniline
CID 70311636
3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
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3-[5-[1-(oxolane-2-carbonyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
CID 143434669
(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid
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3-(4-pyridin-3-yltriazol-1-yl)benzonitrile
CID 46174400
3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
CID 73212875
4-(5,6,7,8,9,10-hexahydroimidazo[1,5-a]azocin-5-yl)-3-pyridin-3-ylbenzonitrile
CID 143417117
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 25030834
3-(2-propylpiperidin-1-yl)benzonitrile
CID 102817123
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 125139301

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile (CID 59007719) is 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile is Cn1c(-c2cccnc2)nnc1N1CCCCC1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
The InChIKey is SELPTAWIUIEBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N10/c1-29-20(16-7-5-10-23-14-16)25-26-21(29)30-11-3-2-9-18(30)19-24-28-31(27-19)17-8-4-6-15(12-17)13-22/h4-8,10,12,14,18H,2-3,9,11H2,1H3.
What are the key properties of 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile is sourced from PubChem (CID 59007719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).