3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H22N4OS — CID 63819859

IUPAC3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(CC(C)N)cc2C)n[nH]c1=O
InChIInChI=1S/C15H22N4OS/c1-4-7-19-14(20)17-18-15(19)21-13-6-5-12(8-10(13)2)9-11(3)16/h5-6,8,11H,4,7,9,16H2,1-3H3,(H,17,20)
InChIKeyHUCDCQIFXFEDFU-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.33
Rot. Bonds6

About 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63819859) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63819859
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(CC(C)N)cc2C)n[nH]c1=O
InChIInChI=1S/C15H22N4OS/c1-4-7-19-14(20)17-18-15(19)21-13-6-5-12(8-10(13)2)9-11(3)16/h5-6,8,11H,4,7,9,16H2,1-3H3,(H,17,20)
InChIKeyHUCDCQIFXFEDFU-UHFFFAOYSA-N
XLogP2.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63817820
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819692
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63371607
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55259435
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80650643
3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80639454
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62884760
4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807755
3-[2-(2-aminopropyl)-4-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63820369
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63819019
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632342

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 63819859) is 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(CC(C)N)cc2C)n[nH]c1=O.
What is the InChIKey of 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HUCDCQIFXFEDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-4-7-19-14(20)17-18-15(19)21-13-6-5-12(8-10(13)2)9-11(3)16/h5-6,8,11H,4,7,9,16H2,1-3H3,(H,17,20).
What are the key properties of 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63819859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).