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

C15H22N4OS — CID 63808619

IUPAC4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(C)NCc1ccc(Sc2n[nH]c(=O)n2C(C)C)cc1
InChIInChI=1S/C15H22N4OS/c1-10(2)16-9-12-5-7-13(8-6-12)21-15-18-17-14(20)19(15)11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,17,20)
InChIKeyXZMDPZSGGCTGIY-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.80
Rot. Bonds6

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

4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 63808619) has the molecular formula C15H22N4OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID63808619
Molecular FormulaC15H22N4OS
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(C)NCc1ccc(Sc2n[nH]c(=O)n2C(C)C)cc1
InChIInChI=1S/C15H22N4OS/c1-10(2)16-9-12-5-7-13(8-6-12)21-15-18-17-14(20)19(15)11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,17,20)
InChIKeyXZMDPZSGGCTGIY-UHFFFAOYSA-N
XLogP2.80
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 63808619) is 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CC(C)NCc1ccc(Sc2n[nH]c(=O)n2C(C)C)cc1.
What is the InChIKey of 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is XZMDPZSGGCTGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-10(2)16-9-12-5-7-13(8-6-12)21-15-18-17-14(20)19(15)11(3)4/h5-8,10-11,16H,9H2,1-4H3,(H,17,20).
What are the key properties of 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63808619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).