4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C14H20N4OS — CID 63807755

IUPAC4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CNC(C)C)ccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C14H20N4OS/c1-9(2)15-8-11-5-6-12(10(3)7-11)20-14-17-16-13(19)18(14)4/h5-7,9,15H,8H2,1-4H3,(H,16,19)
InChIKeyMEVLLKFENQEXJQ-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.07
Rot. Bonds5

About 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 63807755) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID63807755
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CNC(C)C)ccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C14H20N4OS/c1-9(2)15-8-11-5-6-12(10(3)7-11)20-14-17-16-13(19)18(14)4/h5-7,9,15H,8H2,1-4H3,(H,16,19)
InChIKeyMEVLLKFENQEXJQ-UHFFFAOYSA-N
XLogP2.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55259435
3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63808800
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 81159074
3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 127266965
4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808619
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63819019
N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine
CID 63805209
4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651151
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63817820
4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808271
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114864553
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 63807755) is 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1cc(CNC(C)C)ccc1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is MEVLLKFENQEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(2)15-8-11-5-6-12(10(3)7-11)20-14-17-16-13(19)18(14)4/h5-7,9,15H,8H2,1-4H3,(H,16,19).
What are the key properties of 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63807755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).