(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C12H19N5OS — CID 42161637

IUPAC(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(N)=O
InChIInChI=1S/C12H19N5OS/c1-8(10(13)18)19-12-15-14-11(16-6-2-3-7-16)17(12)9-4-5-9/h8-9H,2-7H2,1H3,(H2,13,18)/t8-/m0/s1
InChIKeyPTPUZVDCJGSIAB-QMMMGPOBSA-N
MW281.38 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42161637) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42161637
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(N)=O
InChIInChI=1S/C12H19N5OS/c1-8(10(13)18)19-12-15-14-11(16-6-2-3-7-16)17(12)9-4-5-9/h8-9H,2-7H2,1H3,(H2,13,18)/t8-/m0/s1
InChIKeyPTPUZVDCJGSIAB-QMMMGPOBSA-N
XLogP1.18
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-3-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47139658
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16586199
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 51319340
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 18276254
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 16586387
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201458
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 42022267
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 16961438
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46694130
(2R)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42161637) is (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(N)=O.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is PTPUZVDCJGSIAB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-8(10(13)18)19-12-15-14-11(16-6-2-3-7-16)17(12)9-4-5-9/h8-9H,2-7H2,1H3,(H2,13,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 281.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42161637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).