2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide

C17H23N5O2S — CID 170230590

IUPAC2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESCC1=CC(c2ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n2)=CC(S)C1
InChIInChI=1S/C17H23N5O2S/c1-11-7-12(9-13(25)8-11)15-18-10-22(21-15)6-5-14(23)19-20-16(24)17(2,3)4/h5-7,9-10,13,25H,8H2,1-4H3,(H,19,23)(H,20,24)/b6-5-
InChIKeyIMORWWOLJAHTPK-WAYWQWQTSA-N
MW361.47 g/mol
LogP1.97
Rot. Bonds3

About 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide

2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (PubChem CID 170230590) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
PubChem CID170230590
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESCC1=CC(c2ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n2)=CC(S)C1
InChIInChI=1S/C17H23N5O2S/c1-11-7-12(9-13(25)8-11)15-18-10-22(21-15)6-5-14(23)19-20-16(24)17(2,3)4/h5-7,9-10,13,25H,8H2,1-4H3,(H,19,23)(H,20,24)/b6-5-
InChIKeyIMORWWOLJAHTPK-WAYWQWQTSA-N
XLogP1.97
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The IUPAC name of 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (CID 170230590) is 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.
What is the SMILES notation for 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The canonical SMILES for 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is CC1=CC(c2ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n2)=CC(S)C1.
What is the InChIKey of 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The InChIKey is IMORWWOLJAHTPK-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-11-7-12(9-13(25)8-11)15-18-10-22(21-15)6-5-14(23)19-20-16(24)17(2,3)4/h5-7,9-10,13,25H,8H2,1-4H3,(H,19,23)(H,20,24)/b6-5-.
What are the key properties of 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide has a molecular weight of 361.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(Z)-3-[3-(5-methyl-3-sulfanylcyclohexa-1,5-dien-1-yl)-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 170230590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).