(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H23N5OS — CID 8997803

IUPAC(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23N5OS/c1-11(15(23)19-17(2,3)4)24-16-21-20-14(22(16)13-7-8-13)12-6-5-9-18-10-12/h5-6,9-11,13H,7-8H2,1-4H3,(H,19,23)/t11-/m0/s1
InChIKeyIEKJSYYGTICLBM-NSHDSACASA-N
MW345.47 g/mol
LogP3.07
Rot. Bonds5

About (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8997803) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8997803
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23N5OS/c1-11(15(23)19-17(2,3)4)24-16-21-20-14(22(16)13-7-8-13)12-6-5-9-18-10-12/h5-6,9-11,13H,7-8H2,1-4H3,(H,19,23)/t11-/m0/s1
InChIKeyIEKJSYYGTICLBM-NSHDSACASA-N
XLogP3.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-cycloheptyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997902
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 46625755
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 8917284
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 22107877
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46625131
(2R)-N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8917491
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8918284
(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41324156
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135892398
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 40972490
4-[(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41103064

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8997803) is (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IEKJSYYGTICLBM-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11(15(23)19-17(2,3)4)24-16-21-20-14(22(16)13-7-8-13)12-6-5-9-18-10-12/h5-6,9-11,13H,7-8H2,1-4H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 345.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8997803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).