(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H19FN4O2S — CID 136902760

IUPAC(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1c(-c2nc(C3CC3)nn2[C@H]2CCS(=O)(=O)C2)[nH]c2c(F)cccc12
InChIInChI=1S/C18H19FN4O2S/c1-10-13-3-2-4-14(19)16(13)20-15(10)18-21-17(11-5-6-11)22-23(18)12-7-8-26(24,25)9-12/h2-4,11-12,20H,5-9H2,1H3/t12-/m0/s1
InChIKeyFRGUWDZPVKGKII-LBPRGKRZSA-N
MW374.44 g/mol
LogP3.11
Rot. Bonds3

About (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 136902760) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID136902760
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1c(-c2nc(C3CC3)nn2[C@H]2CCS(=O)(=O)C2)[nH]c2c(F)cccc12
InChIInChI=1S/C18H19FN4O2S/c1-10-13-3-2-4-14(19)16(13)20-15(10)18-21-17(11-5-6-11)22-23(18)12-7-8-26(24,25)9-12/h2-4,11-12,20H,5-9H2,1H3/t12-/m0/s1
InChIKeyFRGUWDZPVKGKII-LBPRGKRZSA-N
XLogP3.11
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97456639
3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 157016095
3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 146043087
N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390869
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725
3-(1,1-dioxothian-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 63923568
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
(3S)-3-(4-methoxy-3-methylpyrazolo[3,4-b]quinolin-1-yl)thiolane 1,1-dioxide
CID 124927900
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800421
3-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66021959

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 136902760) is (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1c(-c2nc(C3CC3)nn2[C@H]2CCS(=O)(=O)C2)[nH]c2c(F)cccc12.
What is the InChIKey of (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is FRGUWDZPVKGKII-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-10-13-3-2-4-14(19)16(13)20-15(10)18-21-17(11-5-6-11)22-23(18)12-7-8-26(24,25)9-12/h2-4,11-12,20H,5-9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 374.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-cyclopropyl-5-(7-fluoro-3-methyl-1H-indol-2-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 136902760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).