2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide

C13H17N5O2S — CID 21000012

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nncn2N)cc1
InChIInChI=1S/C13H17N5O2S/c1-3-20-11-6-4-10(5-7-11)16-12(19)9(2)21-13-17-15-8-18(13)14/h4-9H,3,14H2,1-2H3,(H,16,19)
InChIKeyQTTBWYVBTJIMLP-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.51
Rot. Bonds6

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 21000012) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
PubChem CID21000012
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nncn2N)cc1
InChIInChI=1S/C13H17N5O2S/c1-3-20-11-6-4-10(5-7-11)16-12(19)9(2)21-13-17-15-8-18(13)14/h4-9H,3,14H2,1-2H3,(H,16,19)
InChIKeyQTTBWYVBTJIMLP-UHFFFAOYSA-N
XLogP1.51
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977759
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 21000004
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 7977762
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
(2S)-N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462204
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 7743336
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1328956
N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2923954

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide (CID 21000012) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)C(C)Sc2nncn2N)cc1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is QTTBWYVBTJIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-3-20-11-6-4-10(5-7-11)16-12(19)9(2)21-13-17-15-8-18(13)14/h4-9H,3,14H2,1-2H3,(H,16,19).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 307.38 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 21000012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).