methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate

C15H17N5O3S — CID 8959576

IUPACmethyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C15H17N5O3S/c1-9(13(21)17-15(22)23-2)24-14-19-18-12(20(14)11-3-4-11)10-5-7-16-8-6-10/h5-9,11H,3-4H2,1-2H3,(H,17,21,22)/t9-/m0/s1
InChIKeyJNSYEGOXZOCIRI-VIFPVBQESA-N
MW347.40 g/mol
LogP2.04
Rot. Bonds5

About methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate

methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate (PubChem CID 8959576) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate
PubChem CID8959576
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Namemethyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C15H17N5O3S/c1-9(13(21)17-15(22)23-2)24-14-19-18-12(20(14)11-3-4-11)10-5-7-16-8-6-10/h5-9,11H,3-4H2,1-2H3,(H,17,21,22)/t9-/m0/s1
InChIKeyJNSYEGOXZOCIRI-VIFPVBQESA-N
XLogP2.04
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-carbamoyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8722724
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8959585
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722609
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722608
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8722716
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8722707
N-benzyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24558421
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8722701
(2S)-N-(3-cyanothiophen-2-yl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959640
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 2081193
(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997803

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate (CID 8959576) is methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate is COC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1.
What is the InChIKey of methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate?
The InChIKey is JNSYEGOXZOCIRI-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-9(13(21)17-15(22)23-2)24-14-19-18-12(20(14)11-3-4-11)10-5-7-16-8-6-10/h5-9,11H,3-4H2,1-2H3,(H,17,21,22)/t9-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate?
methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate has a molecular weight of 347.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate is sourced from PubChem (CID 8959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).