5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole

C23H30N8 — CID 18995178

IUPAC5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCC)nn1Cc1ccc(-n2c(C)cc(C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H30N8/c1-5-7-9-21-24-20(8-6-2)27-30(21)15-18-10-12-19(13-11-18)31-17(4)14-16(3)22(31)23-25-28-29-26-23/h10-14H,5-9,15H2,1-4H3,(H,25,26,28,29)
InChIKeyLLIDFPASFSSVKC-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.21
Rot. Bonds9

About 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18995178) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
PubChem CID18995178
Molecular FormulaC23H30N8
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole
SMILESCCCCc1nc(CCC)nn1Cc1ccc(-n2c(C)cc(C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H30N8/c1-5-7-9-21-24-20(8-6-2)27-30(21)15-18-10-12-19(13-11-18)31-17(4)14-16(3)22(31)23-25-28-29-26-23/h10-14H,5-9,15H2,1-4H3,(H,25,26,28,29)
InChIKeyLLIDFPASFSSVKC-UHFFFAOYSA-N
XLogP4.21
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18994678
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
CID 18994797
5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994852
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18995051
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
CID 18994818
5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 18994844
5-[1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3,5-dichloropyrrol-2-yl]-2H-tetrazole
CID 18994866
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole
CID 18994993
5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
CID 19804396
5-[3-tert-butyl-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
CID 19804420
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[1-[4-[(3-butyl-5-chloro-1,2,4-triazol-1-yl)methyl]phenyl]-5-methylpyrrol-2-yl]-2H-tetrazole
CID 18995045

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole (CID 18995178) is 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCC)nn1Cc1ccc(-n2c(C)cc(C)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole?
The InChIKey is LLIDFPASFSSVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8/c1-5-7-9-21-24-20(8-6-2)27-30(21)15-18-10-12-19(13-11-18)31-17(4)14-16(3)22(31)23-25-28-29-26-23/h10-14H,5-9,15H2,1-4H3,(H,25,26,28,29).
What are the key properties of 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole?
5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 418.55 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-dimethylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).