3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C17H29N5O2S — CID 46528202

IUPAC3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCCCCCC(C)NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O
InChIInChI=1S/C17H29N5O2S/c1-3-4-5-6-12(2)19-15(24)11-25-17-21-20-16(13-7-8-13)22(17)10-9-14(18)23/h12-13H,3-11H2,1-2H3,(H2,18,23)(H,19,24)
InChIKeyHKPWWDQRCBUIND-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.21
Rot. Bonds12

About 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 46528202) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
PubChem CID46528202
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESCCCCCC(C)NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O
InChIInChI=1S/C17H29N5O2S/c1-3-4-5-6-12(2)19-15(24)11-25-17-21-20-16(13-7-8-13)22(17)10-9-14(18)23/h12-13H,3-11H2,1-2H3,(H2,18,23)(H,19,24)
InChIKeyHKPWWDQRCBUIND-UHFFFAOYSA-N
XLogP2.21
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919467
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
2-[3-cyclopropyl-5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 42936021
3-[3-cyclopropyl-5-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55541806
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207
3-[3-cyclopropyl-5-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42936187
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide
CID 55400077
2-[3-cyclopropyl-5-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31029843
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 9141655
3-[3-cyclopropyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46510944

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 46528202) is 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is CCCCCC(C)NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O.
What is the InChIKey of 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HKPWWDQRCBUIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-3-4-5-6-12(2)19-15(24)11-25-17-21-20-16(13-7-8-13)22(17)10-9-14(18)23/h12-13H,3-11H2,1-2H3,(H2,18,23)(H,19,24).
What are the key properties of 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 367.52 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46528202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).