(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol

C46H38IN5O — CID 130435922

IUPAC(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
SMILESOC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H38IN5O/c47-41(31-32-53)40-33-42(49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-44-43(40)50-51-52(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33,50-51,53H,32H2,(H,48,49)/b41-31-
InChIKeyLYMSNIUVYGOCQS-WMKNYXQDSA-N
MW803.75 g/mol
LogP9.90
Rot. Bonds11

About (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol

(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol (PubChem CID 130435922) has the molecular formula C46H38IN5O and a molecular weight of 803.75 g/mol. Its IUPAC name is (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
PubChem CID130435922
Molecular FormulaC46H38IN5O
Molecular Weight803.75 g/mol
Exact Mass803.21
IUPAC Name(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
SMILESOC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H38IN5O/c47-41(31-32-53)40-33-42(49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-44-43(40)50-51-52(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33,50-51,53H,32H2,(H,48,49)/b41-31-
InChIKeyLYMSNIUVYGOCQS-WMKNYXQDSA-N
XLogP9.90
TPSA72.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.75
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methanol
CID 126676408
7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 126679419
(Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130431183
3-[3-Trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
CID 130431199
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130435797
(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
CID 130435919
(Z)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130450609
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
3-Phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130451135
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451137
4-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
CID 130451141

Frequently Asked Questions

What is the IUPAC name of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?
The IUPAC name of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol (CID 130435922) is (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?
The canonical SMILES for (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol is OC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?
The InChIKey is LYMSNIUVYGOCQS-WMKNYXQDSA-N. The full InChI is InChI=1S/C46H38IN5O/c47-41(31-32-53)40-33-42(49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-44-43(40)50-51-52(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33,50-51,53H,32H2,(H,48,49)/b41-31-.
What are the key properties of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?
(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol has a molecular weight of 803.75 g/mol, XLogP of 9.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol is sourced from PubChem (CID 130435922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).