1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol

C21H30ClN5OS — CID 60585096

IUPAC1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN5OS/c1-16-8-12-25(13-9-16)14-17(28)15-29-21-24-23-20(26-10-4-5-11-26)27(21)19-7-3-2-6-18(19)22/h2-3,6-7,16-17,28H,4-5,8-15H2,1H3
InChIKeyJVEGKXRRZGHZDE-UHFFFAOYSA-N
MW436.03 g/mol
LogP3.71
Rot. Bonds7

About 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol

1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 60585096) has the molecular formula C21H30ClN5OS and a molecular weight of 436.03 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID60585096
Molecular FormulaC21H30ClN5OS
Molecular Weight436.03 g/mol
Exact Mass435.19
IUPAC Name1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN5OS/c1-16-8-12-25(13-9-16)14-17(28)15-29-21-24-23-20(26-10-4-5-11-26)27(21)19-7-3-2-6-18(19)22/h2-3,6-7,16-17,28H,4-5,8-15H2,1H3
InChIKeyJVEGKXRRZGHZDE-UHFFFAOYSA-N
XLogP3.71
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.03
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55846199
ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 27763295
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482415
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 47556029
2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46691852
(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41083576
4-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18199474
4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47015845
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
4-(2-chlorophenyl)-3-[3-(oxan-2-yloxy)propylsulfanyl]-5-pyrrolidin-1-yl-1,2,4-triazole
CID 86815340
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 60585096) is 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol is CC1CCN(CC(O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)CC1.
What is the InChIKey of 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is JVEGKXRRZGHZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5OS/c1-16-8-12-25(13-9-16)14-17(28)15-29-21-24-23-20(26-10-4-5-11-26)27(21)19-7-3-2-6-18(19)22/h2-3,6-7,16-17,28H,4-5,8-15H2,1H3.
What are the key properties of 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 436.03 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 60585096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).