2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C17H21F2N5O3S — CID 18279828

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NCC1CCCO1
InChIInChI=1S/C17H21F2N5O3S/c1-10(15(25)21-9-13-3-2-8-26-13)28-17-23-22-14(24(17)20)11-4-6-12(7-5-11)27-16(18)19/h4-7,10,13,16H,2-3,8-9,20H2,1H3,(H,21,25)
InChIKeyBVYMJMPLNLQNLJ-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.04
Rot. Bonds8

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 18279828) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID18279828
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NCC1CCCO1
InChIInChI=1S/C17H21F2N5O3S/c1-10(15(25)21-9-13-3-2-8-26-13)28-17-23-22-14(24(17)20)11-4-6-12(7-5-11)27-16(18)19/h4-7,10,13,16H,2-3,8-9,20H2,1H3,(H,21,25)
InChIKeyBVYMJMPLNLQNLJ-UHFFFAOYSA-N
XLogP2.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5067097
2-[5-(4-Methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 4826240
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003
ethyl 2-(2-((4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 665256
ethyl N-({[4-ethyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)glycinate
CID 665333
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1260661
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2436265
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide
CID 2682644
N-(2-hydroxyethyl)-3-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-3-(2-thienyl)propanamide
CID 2972024
4-({[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 2981769
2-((4-Allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(1-cyanocyclohexyl)propanamide
CID 2999630

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 18279828) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is BVYMJMPLNLQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-10(15(25)21-9-13-3-2-8-26-13)28-17-23-22-14(24(17)20)11-4-6-12(7-5-11)27-16(18)19/h4-7,10,13,16H,2-3,8-9,20H2,1H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 413.45 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 18279828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).