methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate

C14H22N4O3S — CID 18140144

IUPACmethyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)OC
InChIInChI=1S/C14H22N4O3S/c1-4-9(2)12(13(20)21-3)16-11(19)7-22-14-17-15-8-18(14)10-5-6-10/h8-10,12H,4-7H2,1-3H3,(H,16,19)
InChIKeyVNZHBKNFARJAEY-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.41
Rot. Bonds8

About methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate

methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 18140144) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID18140144
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)OC
InChIInChI=1S/C14H22N4O3S/c1-4-9(2)12(13(20)21-3)16-11(19)7-22-14-17-15-8-18(14)10-5-6-10/h8-10,12H,4-7H2,1-3H3,(H,16,19)
InChIKeyVNZHBKNFARJAEY-UHFFFAOYSA-N
XLogP1.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
methyl (2S,3R)-2-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8208763
methyl (2S,3S)-2-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8208766
methyl (2R,3S)-2-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8208767
methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 8594396
methyl (2R,3R)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 8594403
methyl (2S,3R)-2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631462
methyl (2S,3S)-2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631464
methyl (2S,3R)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631633
methyl (2S,3S)-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate (CID 18140144) is methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nncn1C1CC1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is VNZHBKNFARJAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-4-9(2)12(13(20)21-3)16-11(19)7-22-14-17-15-8-18(14)10-5-6-10/h8-10,12H,4-7H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 326.42 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18140144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).