tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate

C20H24N4O3S — CID 71845550

IUPACtert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
SMILESCc1occc1-c1nnc(SCc2cccc(NC(=O)OC(C)(C)C)c2)n1C
InChIInChI=1S/C20H24N4O3S/c1-13-16(9-10-26-13)17-22-23-18(24(17)5)28-12-14-7-6-8-15(11-14)21-19(25)27-20(2,3)4/h6-11H,12H2,1-5H3,(H,21,25)
InChIKeyJXKPQCJMZWCPQS-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate

tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate (PubChem CID 71845550) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
PubChem CID71845550
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
SMILESCc1occc1-c1nnc(SCc2cccc(NC(=O)OC(C)(C)C)c2)n1C
InChIInChI=1S/C20H24N4O3S/c1-13-16(9-10-26-13)17-22-23-18(24(17)5)28-12-14-7-6-8-15(11-14)21-19(25)27-20(2,3)4/h6-11H,12H2,1-5H3,(H,21,25)
InChIKeyJXKPQCJMZWCPQS-UHFFFAOYSA-N
XLogP5.02
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427372
3-[[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 45469072
N-benzyl-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18077999
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40772680
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726435
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213880
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7427656
methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8652966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate (CID 71845550) is tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate is Cc1occc1-c1nnc(SCc2cccc(NC(=O)OC(C)(C)C)c2)n1C.
What is the InChIKey of tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
The InChIKey is JXKPQCJMZWCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-16(9-10-26-13)17-22-23-18(24(17)5)28-12-14-7-6-8-15(11-14)21-19(25)27-20(2,3)4/h6-11H,12H2,1-5H3,(H,21,25).
What are the key properties of tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate?
tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate is sourced from PubChem (CID 71845550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).