[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C24H28N4OS — CID 83289494

IUPAC[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1-n1c(SCc2ccccc2C(=O)N2CCCC2)nnc1C(C)C
InChIInChI=1S/C24H28N4OS/c1-17(2)22-25-26-24(28(22)21-13-7-4-10-18(21)3)30-16-19-11-5-6-12-20(19)23(29)27-14-8-9-15-27/h4-7,10-13,17H,8-9,14-16H2,1-3H3
InChIKeyIVHBDJQJAVKIKE-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.23
Rot. Bonds6

About [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 83289494) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID83289494
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1-n1c(SCc2ccccc2C(=O)N2CCCC2)nnc1C(C)C
InChIInChI=1S/C24H28N4OS/c1-17(2)22-25-26-24(28(22)21-13-7-4-10-18(21)3)30-16-19-11-5-6-12-20(19)23(29)27-14-8-9-15-27/h4-7,10-13,17H,8-9,14-16H2,1-3H3
InChIKeyIVHBDJQJAVKIKE-UHFFFAOYSA-N
XLogP5.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83280731
[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285364
[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
[2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83286481
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83290431
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-[[4-(2-bromophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075691
(4-ethylpiperazin-1-yl)-[2-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
CID 83282224
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798706
2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 91635459

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 83289494) is [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccccc1-n1c(SCc2ccccc2C(=O)N2CCCC2)nnc1C(C)C.
What is the InChIKey of [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IVHBDJQJAVKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17(2)22-25-26-24(28(22)21-13-7-4-10-18(21)3)30-16-19-11-5-6-12-20(19)23(29)27-14-8-9-15-27/h4-7,10-13,17H,8-9,14-16H2,1-3H3.
What are the key properties of [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 420.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 83289494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).