2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine

C23H28N8 — CID 18701431

IUPAC2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCn1nc(CCC(C)C)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-4-14-31-21(25-20(28-31)12-7-16(2)3)15-17-8-10-18(11-9-17)22-19(6-5-13-24-22)23-26-29-30-27-23/h5-6,8-11,13,16H,4,7,12,14-15H2,1-3H3,(H,26,27,29,30)
InChIKeyHIHYFZHXKDKOGM-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.11
Rot. Bonds9

About 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine

2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 18701431) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID18701431
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCn1nc(CCC(C)C)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-4-14-31-21(25-20(28-31)12-7-16(2)3)15-17-8-10-18(11-9-17)22-19(6-5-13-24-22)23-26-29-30-27-23/h5-6,8-11,13,16H,4,7,12,14-15H2,1-3H3,(H,26,27,29,30)
InChIKeyHIHYFZHXKDKOGM-UHFFFAOYSA-N
XLogP4.11
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976498
3-[4-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700558
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
2-[4-[(5-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732
2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700964
2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
[1-butyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-phenylmethanone
CID 18701046
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
3-[4-[(2-pentyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700865
2-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701303
2-[4-[(3-butan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976269

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 18701431) is 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCn1nc(CCC(C)C)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is HIHYFZHXKDKOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-4-14-31-21(25-20(28-31)12-7-16(2)3)15-17-8-10-18(11-9-17)22-19(6-5-13-24-22)23-26-29-30-27-23/h5-6,8-11,13,16H,4,7,12,14-15H2,1-3H3,(H,26,27,29,30).
What are the key properties of 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 416.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-methylbutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 18701431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).