5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole

C16H20N8 — CID 167953595

IUPAC5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole
SMILESCc1cc(-c2nn[nH]n2)cc(C)c1CN1CCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H20N8/c1-10-6-12(15-20-22-23-21-15)7-11(2)13(10)8-24-5-3-4-14(24)16-17-9-18-19-16/h6-7,9,14H,3-5,8H2,1-2H3,(H,17,18,19)(H,20,21,22,23)/t14-/m0/s1
InChIKeyCWPPSIXDORSPFD-AWEZNQCLSA-N
MW324.39 g/mol
LogP1.94
Rot. Bonds4

About 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole

5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole (PubChem CID 167953595) has the molecular formula C16H20N8 and a molecular weight of 324.39 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole
PubChem CID167953595
Molecular FormulaC16H20N8
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC Name5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole
SMILESCc1cc(-c2nn[nH]n2)cc(C)c1CN1CCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H20N8/c1-10-6-12(15-20-22-23-21-15)7-11(2)13(10)8-24-5-3-4-14(24)16-17-9-18-19-16/h6-7,9,14H,3-5,8H2,1-2H3,(H,17,18,19)(H,20,21,22,23)/t14-/m0/s1
InChIKeyCWPPSIXDORSPFD-AWEZNQCLSA-N
XLogP1.94
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole (CID 167953595) is 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole is Cc1cc(-c2nn[nH]n2)cc(C)c1CN1CCC[C@H]1c1ncn[nH]1.
What is the InChIKey of 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole?
The InChIKey is CWPPSIXDORSPFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N8/c1-10-6-12(15-20-22-23-21-15)7-11(2)13(10)8-24-5-3-4-14(24)16-17-9-18-19-16/h6-7,9,14H,3-5,8H2,1-2H3,(H,17,18,19)(H,20,21,22,23)/t14-/m0/s1.
What are the key properties of 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole?
5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole has a molecular weight of 324.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 167953595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).