3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride

C20H21ClN6 — CID 6602681

IUPAC3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCC2)c1
InChIInChI=1S/C20H20N6.ClH/c21-14-17-9-6-10-18(13-17)19(25-11-4-5-12-25)20-22-23-24-26(20)15-16-7-2-1-3-8-16;/h1-3,6-10,13,19H,4-5,11-12,15H2;1H
InChIKeyJLFUYHWDLFZBRE-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.20
Rot. Bonds5

About 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride

3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride (PubChem CID 6602681) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
PubChem CID6602681
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCC2)c1
InChIInChI=1S/C20H20N6.ClH/c21-14-17-9-6-10-18(13-17)19(25-11-4-5-12-25)20-22-23-24-26(20)15-16-7-2-1-3-8-16;/h1-3,6-10,13,19H,4-5,11-12,15H2;1H
InChIKeyJLFUYHWDLFZBRE-UHFFFAOYSA-N
XLogP3.20
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride
CID 53346857
3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 1437603
3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile
CID 3229235
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
1-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(2-fluorophenyl)piperazine
CID 1446149
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401
4-[(1-benzyltetrazol-5-yl)-pyridin-4-ylmethyl]morpholine
CID 648580
3-[(4-cyclohexylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
CID 3229204
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823
4-[(R)-(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]morpholine
CID 1435614
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 171668014

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride (CID 6602681) is 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCC2)c1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride?
The InChIKey is JLFUYHWDLFZBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6.ClH/c21-14-17-9-6-10-18(13-17)19(25-11-4-5-12-25)20-22-23-24-26(20)15-16-7-2-1-3-8-16;/h1-3,6-10,13,19H,4-5,11-12,15H2;1H.
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride?
3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 6602681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).