1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

C16H22N4 — CID 95305742

IUPAC1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESc1ccc(CCCN2CCC[C@H]2Cn2cncn2)cc1
InChIInChI=1S/C16H22N4/c1-2-6-15(7-3-1)8-4-10-19-11-5-9-16(19)12-20-14-17-13-18-20/h1-3,6-7,13-14,16H,4-5,8-12H2/t16-/m0/s1
InChIKeyBBCKUYPQMAGSNO-INIZCTEOSA-N
MW270.38 g/mol
LogP2.38
Rot. Bonds6

About 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95305742) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95305742
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESc1ccc(CCCN2CCC[C@H]2Cn2cncn2)cc1
InChIInChI=1S/C16H22N4/c1-2-6-15(7-3-1)8-4-10-19-11-5-9-16(19)12-20-14-17-13-18-20/h1-3,6-7,13-14,16H,4-5,8-12H2/t16-/m0/s1
InChIKeyBBCKUYPQMAGSNO-INIZCTEOSA-N
XLogP2.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95290139
3-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95323720
2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136727620
1-[[(2S)-1-(3-methylbutyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95307748
N-(2-phenylethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146131423
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662
2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95321635
3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propane-1-sulfonamide
CID 95610028
1-[3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
(2S)-1-[2-(2-fluorophenoxy)ethyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 95609795
1-[[(2R)-1-[(4-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 164629553
(2S)-1-phenoxy-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129426047

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95305742) is 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is c1ccc(CCCN2CCC[C@H]2Cn2cncn2)cc1.
What is the InChIKey of 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is BBCKUYPQMAGSNO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N4/c1-2-6-15(7-3-1)8-4-10-19-11-5-9-16(19)12-20-14-17-13-18-20/h1-3,6-7,13-14,16H,4-5,8-12H2/t16-/m0/s1.
What are the key properties of 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 270.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95305742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).