3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole

C17H22N6OS — CID 95129613

IUPAC3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCc1cc(C)n([C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)C2)n1
InChIInChI=1S/C17H22N6OS/c1-12-8-13(2)23(20-12)14-6-7-22(9-14)10-15-4-5-16(24-15)25-17-19-18-11-21(17)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t14-/m0/s1
InChIKeyRJADXUXSTOEGOE-AWEZNQCLSA-N
MW358.47 g/mol
LogP2.82
Rot. Bonds5

About 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole

3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 95129613) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID95129613
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCc1cc(C)n([C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)C2)n1
InChIInChI=1S/C17H22N6OS/c1-12-8-13(2)23(20-12)14-6-7-22(9-14)10-15-4-5-16(24-15)25-17-19-18-11-21(17)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t14-/m0/s1
InChIKeyRJADXUXSTOEGOE-AWEZNQCLSA-N
XLogP2.82
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 124753304
N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
CID 169419257
3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 50978885
2-[(2S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29022534
3,5-dimethyl-1-[1-[(5-propylfuran-2-yl)methyl]azetidin-3-yl]pyrazole
CID 77088978
3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole
CID 95725333
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
CID 45201374
(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
CID 95210209
1-[1-[(4-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 56905482
4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 95714599

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole (CID 95129613) is 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole is Cc1cc(C)n([C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)C2)n1.
What is the InChIKey of 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is RJADXUXSTOEGOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-12-8-13(2)23(20-12)14-6-7-22(9-14)10-15-4-5-16(24-15)25-17-19-18-11-21(17)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 358.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 95129613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).