5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole

C17H17ClN4 — CID 166256181

IUPAC5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESClc1cc(CN2CCC(c3ncn[nH]3)C2)c2ccccc2c1
InChIInChI=1S/C17H17ClN4/c18-15-7-12-3-1-2-4-16(12)14(8-15)10-22-6-5-13(9-22)17-19-11-20-21-17/h1-4,7-8,11,13H,5-6,9-10H2,(H,19,20,21)
InChIKeyDZKATBSJZSOSEW-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.60
Rot. Bonds3

About 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole

5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole (PubChem CID 166256181) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
PubChem CID166256181
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESClc1cc(CN2CCC(c3ncn[nH]3)C2)c2ccccc2c1
InChIInChI=1S/C17H17ClN4/c18-15-7-12-3-1-2-4-16(12)14(8-15)10-22-6-5-13(9-22)17-19-11-20-21-17/h1-4,7-8,11,13H,5-6,9-10H2,(H,19,20,21)
InChIKeyDZKATBSJZSOSEW-UHFFFAOYSA-N
XLogP3.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(dibenzothiophen-4-ylmethyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 131893219
7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 154832505
6-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]naphthalen-2-ol
CID 77078615
1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77085937
2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 138001082
1-[(3-cyclopentyloxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77086173
1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 131916496
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
3-bromo-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 80675511
(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99930268
[2-[(2-chloro-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975032
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 51137111

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole (CID 166256181) is 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole is Clc1cc(CN2CCC(c3ncn[nH]3)C2)c2ccccc2c1.
What is the InChIKey of 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
The InChIKey is DZKATBSJZSOSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-15-7-12-3-1-2-4-16(12)14(8-15)10-22-6-5-13(9-22)17-19-11-20-21-17/h1-4,7-8,11,13H,5-6,9-10H2,(H,19,20,21).
What are the key properties of 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole has a molecular weight of 312.80 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-chloronaphthalen-1-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 166256181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).