(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide

C16H18N4O3S — CID 94813795

IUPAC(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@@H](C)Sc1n[nH]c(-c2ccc(OC)cc2OC)n1
InChIInChI=1S/C16H18N4O3S/c1-5-8-17-15(21)10(2)24-16-18-14(19-20-16)12-7-6-11(22-3)9-13(12)23-4/h1,6-7,9-10H,8H2,2-4H3,(H,17,21)(H,18,19,20)/t10-/m1/s1
InChIKeyPFWHQRCRKPWKHD-SNVBAGLBSA-N
MW346.41 g/mol
LogP1.72
Rot. Bonds7

About (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide

(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide (PubChem CID 94813795) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
PubChem CID94813795
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@@H](C)Sc1n[nH]c(-c2ccc(OC)cc2OC)n1
InChIInChI=1S/C16H18N4O3S/c1-5-8-17-15(21)10(2)24-16-18-14(19-20-16)12-7-6-11(22-3)9-13(12)23-4/h1,6-7,9-10H,8H2,2-4H3,(H,17,21)(H,18,19,20)/t10-/m1/s1
InChIKeyPFWHQRCRKPWKHD-SNVBAGLBSA-N
XLogP1.72
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813794
N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 47080636
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 48837756
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 52515000
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738901
(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40588008
[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529711
3-[1-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 71936880
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 29203219

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide?
The IUPAC name of (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide (CID 94813795) is (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@@H](C)Sc1n[nH]c(-c2ccc(OC)cc2OC)n1.
What is the InChIKey of (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide?
The InChIKey is PFWHQRCRKPWKHD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-5-8-17-15(21)10(2)24-16-18-14(19-20-16)12-7-6-11(22-3)9-13(12)23-4/h1,6-7,9-10H,8H2,2-4H3,(H,17,21)(H,18,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide?
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide has a molecular weight of 346.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 94813795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).